2-Isopropylmalic acid

CAT: 0024-sc-230444Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-230444Size:100 mg

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CAS Number

3237-44-3

Chemical Information

2-Isopropylmalic acid

2-isopropylmalic acid is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has a role as a metabolite. It is a dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a 2-isopropylmalate and a 2-isopropylmalate(2-).

CAS Number	3237-44-3
PubChem CID	77
IUPAC Name	2-hydroxy-2-propan-2-ylbutanedioic acid
Molecular Formula	C7H12O5
Molecular Weight	176.17
XLogP	-0.2
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	12
Formal Charge	0
Complexity	198

SMILES

CC(C)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)

InChIKey

BITYXLXUCSKTJS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3237-44-3

CID: 77

Formula: C7H12O5

MW: 176.17

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	176.17
XLogP3	-0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	176.06847348
Monoisotopic Mass	176.06847348
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	198
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
sc-279242	Isopropylmalonic acid
sc-283301	2,2-Dimethylnonanoic Acid
sc-230702	2,2-Difluorobutyric acid
sc-275212	2,2-Dimethylhexanoic acid
sc-283301A	2,2-Dimethylnonanoic Acid
sc-230711	2,2-Dimethylbutyric acid
sc-265935	2,2-Difluorosuccinic acid
sc-225563	2,2-Dimethylvaleric acid
sc-497119	2,2-Diphenylhydantoic Acid
sc-288344	2,2-Dimethylethenylboronic acid

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Catalog	Name
TN6937-01	2-Isopropylmalic acid
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TRC-N345640-5G	2-Naphthoic Acid (2-Naphthalenecarboxylic Acid)
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MBS6023740-01	2-Acetylthioisobutyric Acid ((2-Acetylthio)-2-methylpropanoic Acid)
AR-V01417-01	Vildagliptin carboxylic acid 2,2,2-trifluoroacetic acid
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2-Isopropylmalic acid

Chemical Information

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