(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid

C14H15N3O3 — CID 30047772

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
SMILESCc1ccccc1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H15N3O3/c1-9-4-2-3-5-11(9)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyMNOFPVUHEAQLTQ-GFCCVEGCSA-N
MW273.29 g/mol
LogP1.14
Rot. Bonds5

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

(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid (PubChem CID 30047772) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
PubChem CID30047772
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
SMILESCc1ccccc1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H15N3O3/c1-9-4-2-3-5-11(9)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyMNOFPVUHEAQLTQ-GFCCVEGCSA-N
XLogP1.14
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 63049630
3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
CID 79803400
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
3-(1H-imidazol-5-yl)-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 104772661
(2R)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 104894236
3-(1H-imidazol-5-yl)-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]propanoic acid
CID 16774910
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949498
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894207
3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid
CID 155888433
(2S)-2-[(2-chlorofuran-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 106683292
2-[(3-chloropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66462995

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid (CID 30047772) is (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid is Cc1ccccc1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid?
The InChIKey is MNOFPVUHEAQLTQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-4-2-3-5-11(9)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 30047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).