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N-Isovalerylglycine

CAT: 0063-90034035-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0063-90034035-01Size:10 mg
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CAS Number
16284-60-9

Chemical Information

N-Isovaleroylglycine

N-isovalerylglycine is an N-acylglycine in which the acyl group is specified as isovaleryl. It has a role as a human urinary metabolite. It is a conjugate acid of a N-isovalerylglycinate.

CAS Number16284-60-9
PubChem CID546304
IUPAC Name2-(3-methylbutanoylamino)acetic acid
Molecular FormulaC7H13NO3
Molecular Weight159.18
XLogP1.5
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity154
SMILES
CC(C)CC(=O)NCC(=O)O
InChI
InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
ZRQXMKMBBMNNQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Isovaleroylglycine
CAS: 16284-60-9
CID: 546304
Formula: C7H13NO3
MW: 159.18
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight159.18
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass159.08954328
Monoisotopic Mass159.08954328
Topological Polar Surface Area66.4 Ų
Heavy Atom Count11
Formal Charge0
Complexity154
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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