2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid

C18H25NO3 — CID 120512134

IUPAC2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CCCCCCC1
InChIInChI=1S/C18H25NO3/c20-17(15-11-7-2-1-3-8-12-15)19-16(18(21)22)13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,1-3,7-8,11-13H2,(H,19,20)(H,21,22)
InChIKeyYMPQIDXMJQXKAM-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.16
Rot. Bonds5

About 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid

2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid (PubChem CID 120512134) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
PubChem CID120512134
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CCCCCCC1
InChIInChI=1S/C18H25NO3/c20-17(15-11-7-2-1-3-8-12-15)19-16(18(21)22)13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,1-3,7-8,11-13H2,(H,19,20)(H,21,22)
InChIKeyYMPQIDXMJQXKAM-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(cyclooctanecarbonylamino)-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

(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2R)-3-phenyl-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 104902032
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366391
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229
N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide
CID 54551967

Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid (CID 120512134) is 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)C1CCCCCCC1.
What is the InChIKey of 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid?
The InChIKey is YMPQIDXMJQXKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c20-17(15-11-7-2-1-3-8-12-15)19-16(18(21)22)13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,1-3,7-8,11-13H2,(H,19,20)(H,21,22).
What are the key properties of 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid?
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 120512134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).