(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid

C9H13N3O4 — CID 107834565

IUPAC(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
SMILESCn1cncc1C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-12-5-10-4-6(12)8(14)11-3-2-7(13)9(15)16/h4-5,7,13H,2-3H2,1H3,(H,11,14)(H,15,16)/t7-/m0/s1
InChIKeyHZAPCVHDZKXUIL-ZETCQYMHSA-N
MW227.22 g/mol
LogP-1.01
Rot. Bonds5

About (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid

(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 107834565) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
PubChem CID107834565
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
SMILESCn1cncc1C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-12-5-10-4-6(12)8(14)11-3-2-7(13)9(15)16/h4-5,7,13H,2-3H2,1H3,(H,11,14)(H,15,16)/t7-/m0/s1
InChIKeyHZAPCVHDZKXUIL-ZETCQYMHSA-N
XLogP-1.01
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid
CID 103510572
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365
N-(3-chloropropyl)-3-methylimidazole-4-carboxamide
CID 103511152
N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 106156832
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931
N-(3-ethyl-2-hydroxypentyl)-3-methylimidazole-4-carboxamide
CID 107261964
N-(2-hydroxy-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 107155312
2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid
CID 103510668
N-(2-bromopentyl)-3-methylimidazole-4-carboxamide
CID 103512206
3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 126796065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid (CID 107834565) is (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid is Cn1cncc1C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is HZAPCVHDZKXUIL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-12-5-10-4-6(12)8(14)11-3-2-7(13)9(15)16/h4-5,7,13H,2-3H2,1H3,(H,11,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid?
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 107834565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).