(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid

C8H12N4O3 — CID 173270920

IUPAC(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)N(N)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H12N4O3/c1-5(13)12(9)7(8(14)15)2-6-3-10-4-11-6/h3-4,7H,2,9H2,1H3,(H,10,11)(H,14,15)/t7-/m0/s1
InChIKeyKFIBHCHBPGYNFH-ZETCQYMHSA-N
MW212.21 g/mol
LogP-0.87
Rot. Bonds4

About (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 173270920) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID173270920
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)N(N)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H12N4O3/c1-5(13)12(9)7(8(14)15)2-6-3-10-4-11-6/h3-4,7H,2,9H2,1H3,(H,10,11)(H,14,15)/t7-/m0/s1
InChIKeyKFIBHCHBPGYNFH-ZETCQYMHSA-N
XLogP-0.87
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
CID 25153776
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167431123
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-[cyclopentyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 174591742
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 173270920) is (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(=O)N(N)[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is KFIBHCHBPGYNFH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-5(13)12(9)7(8(14)15)2-6-3-10-4-11-6/h3-4,7H,2,9H2,1H3,(H,10,11)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 173270920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).