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

C10H13N3O4 — CID 66780464

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
SMILESCC(=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-6(14)9(15)13(2)8(10(16)17)3-7-4-11-5-12-7/h4-5,8H,3H2,1-2H3,(H,11,12)(H,16,17)/t8-/m0/s1
InChIKeySWXFWENAWHCZKT-QMMMGPOBSA-N
MW239.23 g/mol
LogP-0.55
Rot. Bonds5

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

(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid (PubChem CID 66780464) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
PubChem CID66780464
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
SMILESCC(=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-6(14)9(15)13(2)8(10(16)17)3-7-4-11-5-12-7/h4-5,8H,3H2,1-2H3,(H,11,12)(H,16,17)/t8-/m0/s1
InChIKeySWXFWENAWHCZKT-QMMMGPOBSA-N
XLogP-0.55
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167431123
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
CID 25153776
2-[cyclopentyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 174591742
(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 90857792
(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101076946
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 67921336
methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
CID 91341823
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid (CID 66780464) is (2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid is CC(=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid?
The InChIKey is SWXFWENAWHCZKT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-6(14)9(15)13(2)8(10(16)17)3-7-4-11-5-12-7/h4-5,8H,3H2,1-2H3,(H,11,12)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid is sourced from PubChem (CID 66780464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).