(2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid

C13H13N3O4 — CID 61153195

IUPAC(2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1cncn1-c1ccccc1
InChIInChI=1S/C13H13N3O4/c17-7-10(13(19)20)15-12(18)11-6-14-8-16(11)9-4-2-1-3-5-9/h1-6,8,10,17H,7H2,(H,15,18)(H,19,20)/t10-/m0/s1
InChIKeyMGMYZHHHZLBOBK-JTQLQIEISA-N
MW275.26 g/mol
LogP0.05
Rot. Bonds5

About (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid

(2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid (PubChem CID 61153195) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid
PubChem CID61153195
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1cncn1-c1ccccc1
InChIInChI=1S/C13H13N3O4/c17-7-10(13(19)20)15-12(18)11-6-14-8-16(11)9-4-2-1-3-5-9/h1-6,8,10,17H,7H2,(H,15,18)(H,19,20)/t10-/m0/s1
InChIKeyMGMYZHHHZLBOBK-JTQLQIEISA-N
XLogP0.05
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Imidazole-4-carboxanilide
CID 312385
2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one
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2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one
CID 135415621
1-(2-bromoethyl)-N-phenyl-1H-imidazole-4-carboxamide
CID 1240012
1-Phenyl-1H-imidazole-4-carboxylic acid
CID 23445047
2-[4-(Phenylcarbamoyl)imidazol-1-yl]hexanoic acid
CID 44359884
(2-Anilino-6-hydroxy-9H-purin-9-yl)acetic acid
CID 135489859
US10343992, Example 9
CID 122590517
9-{4-[Bis(2-hydroxyethyl)amino]phenyl}-3,9-dihydro-6h-purin-6-one
CID 135509531
US11053198, Example 9
CID 162678151
1-phenyl-1H-imidazole-5-carboxylic acid
CID 4961978
2-methyl-1-phenyl-1H-imidazole-5-carboxylic acid
CID 54595470

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid (CID 61153195) is (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid is O=C(N[C@@H](CO)C(=O)O)c1cncn1-c1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid?
The InChIKey is MGMYZHHHZLBOBK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3O4/c17-7-10(13(19)20)15-12(18)11-6-14-8-16(11)9-4-2-1-3-5-9/h1-6,8,10,17H,7H2,(H,15,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid?
(2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61153195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).