Mal-amido- (CH2COOH) 2

CAT: 0127-OR1005386Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

207613-14-7

Purity

98%

Smiles

O=C(O)CN(CC(O)=O)C(CCN1C(C=CC1=O)=O)=O

Chemical Information

Mal-amido-(CH2COOH)2

CAS Number	207613-14-7
PubChem CID	20740611
IUPAC Name	2-[carboxymethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetic acid
Molecular Formula	C11H12N2O7
Molecular Weight	284.22
XLogP	-0.8
Topological Polar Surface Area	132
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	20
Formal Charge	0
Complexity	463

SMILES

C1=CC(=O)N(C1=O)CCC(=O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C11H12N2O7/c14-7(12(5-10(17)18)6-11(19)20)3-4-13-8(15)1-2-9(13)16/h1-2H,3-6H2,(H,17,18)(H,19,20)

InChIKey

WGKBLBPWMDGTDE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 207613-14-7

CID: 20740611

Formula: C11H12N2O7

MW: 284.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	284.22
XLogP3	-0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	284.06445073
Monoisotopic Mass	284.06445073
Topological Polar Surface Area	132 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	463
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes