(2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate

C24H24NO4- — CID 7319741

IUPAC(2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)[O-])c1ccc(C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C24H25NO4/c26-22(25-21(23(27)28)17-19-7-3-1-4-8-19)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,25,26)(H,27,28)/p-1/t21-/m1/s1
InChIKeyZONHHYQGKZBPHC-OAQYLSRUSA-M
MW390.46 g/mol
LogP1.82
Rot. Bonds5

About (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate

(2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate (PubChem CID 7319741) has the molecular formula C24H24NO4- and a molecular weight of 390.46 g/mol. Its IUPAC name is (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate
PubChem CID7319741
Molecular FormulaC24H24NO4-
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name(2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)[O-])c1ccc(C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C24H25NO4/c26-22(25-21(23(27)28)17-19-7-3-1-4-8-19)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,25,26)(H,27,28)/p-1/t21-/m1/s1
InChIKeyZONHHYQGKZBPHC-OAQYLSRUSA-M
XLogP1.82
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoic acid
CID 1251240
4-amino-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-4-oxobutanoic acid
CID 4920001
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide
CID 68723730
sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate
CID 23672180
4-[2-(1-hydroxycyclohexyl)ethynyl]-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 2965186
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282514
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide
CID 91807581

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate (CID 7319741) is (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate is O=C(N[C@H](Cc1ccccc1)C(=O)[O-])c1ccc(C#CC2(O)CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is ZONHHYQGKZBPHC-OAQYLSRUSA-M. The full InChI is InChI=1S/C24H25NO4/c26-22(25-21(23(27)28)17-19-7-3-1-4-8-19)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,25,26)(H,27,28)/p-1/t21-/m1/s1.
What are the key properties of (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate?
(2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 390.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7319741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).