2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid

C12H19N3O3 — CID 125165974

IUPAC2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid
SMILESCc1nccn1[C@@H](C)CC(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-8(15-6-5-13-9(15)2)7-10(16)14-12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyKKLJRQJRLJLNTP-QMMMGPOBSA-N
MW253.30 g/mol
LogP1.12
Rot. Bonds5

About 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid

2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid (PubChem CID 125165974) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid
PubChem CID125165974
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid
SMILESCc1nccn1[C@@H](C)CC(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-8(15-6-5-13-9(15)2)7-10(16)14-12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyKKLJRQJRLJLNTP-QMMMGPOBSA-N
XLogP1.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid (CID 125165974) is 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid is Cc1nccn1[C@@H](C)CC(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid?
The InChIKey is KKLJRQJRLJLNTP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(15-6-5-13-9(15)2)7-10(16)14-12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid?
2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 125165974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).