2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid

C16H22N2O3 — CID 64816023

IUPAC2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESNC(CC(=O)NC1CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C16H22N2O3/c17-13(11-6-2-1-3-7-11)10-15(19)18-14-9-5-4-8-12(14)16(20)21/h1-3,6-7,12-14H,4-5,8-10,17H2,(H,18,19)(H,20,21)
InChIKeyFCALSUWORMDDQX-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.84
Rot. Bonds5

About 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid

2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 64816023) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID64816023
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESNC(CC(=O)NC1CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C16H22N2O3/c17-13(11-6-2-1-3-7-11)10-15(19)18-14-9-5-4-8-12(14)16(20)21/h1-3,6-7,12-14H,4-5,8-10,17H2,(H,18,19)(H,20,21)
InChIKeyFCALSUWORMDDQX-UHFFFAOYSA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2-(aminomethyl)cyclohexyl]-3-phenylpropanamide
CID 122080744
3-amino-N-(2-ethylsulfanylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 119952204
4-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 61160281
3-amino-3-phenyl-N-(2-phenyloxolan-3-yl)propanamide
CID 119952210
2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
CID 64812300
3-amino-N-(4-methylpiperidin-3-yl)-3-phenylpropanamide
CID 122081114
3-amino-N-(1,3-dimethylpiperidin-4-yl)-3-phenylpropanamide
CID 115748935
4-amino-N-[(1R,2R)-2-hydroxycyclohexyl]-4-phenylbutanamide
CID 107222076
3-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide;hydrochloride
CID 119949454
2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 81322034
3-amino-3-phenyl-N-(4-phenylcyclohexyl)propanamide;hydrochloride
CID 119949671
3-amino-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 119948742

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid (CID 64816023) is 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid is NC(CC(=O)NC1CCCCC1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is FCALSUWORMDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-13(11-6-2-1-3-7-11)10-15(19)18-14-9-5-4-8-12(14)16(20)21/h1-3,6-7,12-14H,4-5,8-10,17H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid?
2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64816023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).