2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid

C16H21NO3 — CID 2957649

IUPAC2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CCCCC1
InChIInChI=1S/C16H21NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,18)(H,19,20)
InChIKeyTYZXWNYMZXLYSH-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.38
Rot. Bonds5

About 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid

2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid (PubChem CID 2957649) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid
PubChem CID2957649
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CCCCC1
InChIInChI=1S/C16H21NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,18)(H,19,20)
InChIKeyTYZXWNYMZXLYSH-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid (CID 2957649) is 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)C1CCCCC1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid?
The InChIKey is TYZXWNYMZXLYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid?
2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 2957649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).