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

C13H11ClFN3O3 — CID 104894207

IUPAC(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C13H11ClFN3O3/c14-9-3-1-2-8(11(9)15)12(19)18-10(13(20)21)4-7-5-16-6-17-7/h1-3,5-6,10H,4H2,(H,16,17)(H,18,19)(H,20,21)/t10-/m1/s1
InChIKeyAKCWVYDZQCAHKW-SNVBAGLBSA-N
MW311.70 g/mol
LogP1.63
Rot. Bonds5

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

(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894207) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894207
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C13H11ClFN3O3/c14-9-3-1-2-8(11(9)15)12(19)18-10(13(20)21)4-7-5-16-6-17-7/h1-3,5-6,10H,4H2,(H,16,17)(H,18,19)(H,20,21)/t10-/m1/s1
InChIKeyAKCWVYDZQCAHKW-SNVBAGLBSA-N
XLogP1.63
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107949498
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(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
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(2S)-2-[(2-chlorofuran-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43100089
(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 93306133
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104894207) is (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cccc(Cl)c1F.
What is the InChIKey of (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is AKCWVYDZQCAHKW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c14-9-3-1-2-8(11(9)15)12(19)18-10(13(20)21)4-7-5-16-6-17-7/h1-3,5-6,10H,4H2,(H,16,17)(H,18,19)(H,20,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 311.70 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).