(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid

C14H15N3O4 — CID 697445

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)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-/m0/s1
InChIKeyLMLSSYWZBJKKEA-LBPRGKRZSA-N
MW289.29 g/mol
LogP0.84
Rot. Bonds6

About (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid (PubChem CID 697445) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
PubChem CID697445
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)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-/m0/s1
InChIKeyLMLSSYWZBJKKEA-LBPRGKRZSA-N
XLogP0.84
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 108801732
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 21303285

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid (CID 697445) is (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid is COc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid?
The InChIKey is LMLSSYWZBJKKEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)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-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 697445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).