(3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid

C24H25NO4 — CID 1251240

IUPAC(3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C24H25NO4/c26-22(27)17-21(19-7-3-1-4-8-19)25-23(28)20-11-9-18(10-12-20)13-16-24(29)14-5-2-6-15-24/h1,3-4,7-12,21,29H,2,5-6,14-15,17H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyNJSHHPSZJHRPJH-NRFANRHFSA-N
MW391.47 g/mol
LogP3.68
Rot. Bonds5

About (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid

(3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 1251240) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID1251240
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C24H25NO4/c26-22(27)17-21(19-7-3-1-4-8-19)25-23(28)20-11-9-18(10-12-20)13-16-24(29)14-5-2-6-15-24/h1,3-4,7-12,21,29H,2,5-6,14-15,17H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyNJSHHPSZJHRPJH-NRFANRHFSA-N
XLogP3.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic 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)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate
CID 7319741
4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid
CID 4920001
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
4-[2-(1-hydroxycyclohexyl)ethynyl]-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 2965186
3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid
CID 24705189
(3R)-3-phenyl-3-[(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 40514082
3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119166883
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
1-[2-(4-propan-2-ylphenyl)ethynyl]cyclohexan-1-ol
CID 45276566
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
4-[(3-benzamido-3-phenylpropanoyl)amino]-N-methylbenzamide
CID 55333107

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid (CID 1251240) is (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid is O=C(O)C[C@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccccc1.
What is the InChIKey of (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NJSHHPSZJHRPJH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO4/c26-22(27)17-21(19-7-3-1-4-8-19)25-23(28)20-11-9-18(10-12-20)13-16-24(29)14-5-2-6-15-24/h1,3-4,7-12,21,29H,2,5-6,14-15,17H2,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid?
(3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 1251240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).