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

C14H14FN3O3 — CID 63049630

IUPAC(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(F)cc1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H14FN3O3/c1-8-2-3-9(15)4-11(8)13(19)18-12(14(20)21)5-10-6-16-7-17-10/h2-4,6-7,12H,5H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeySPSNBSQRIHARAM-LBPRGKRZSA-N
MW291.28 g/mol
LogP1.28
Rot. Bonds5

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

(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 63049630) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID63049630
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(F)cc1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H14FN3O3/c1-8-2-3-9(15)4-11(8)13(19)18-12(14(20)21)5-10-6-16-7-17-10/h2-4,6-7,12H,5H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeySPSNBSQRIHARAM-LBPRGKRZSA-N
XLogP1.28
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
CID 79803400
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
(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
2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43100089
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
(2S)-2-[(4-fluorophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 30045335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 63049630) is (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is Cc1ccc(F)cc1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is SPSNBSQRIHARAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-8-2-3-9(15)4-11(8)13(19)18-12(14(20)21)5-10-6-16-7-17-10/h2-4,6-7,12H,5H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 291.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 63049630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).