cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid

C16H22N2O3 — CID 146109351

IUPACcis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(N)(C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-16(17,12-7-3-2-4-8-12)15(21)18-13-9-5-6-11(10-13)14(19)20/h2-4,7-8,11,13H,5-6,9-10,17H2,1H3,(H,18,21)(H,19,20)/t11-,13+,16?/m0/s1
InChIKeyPXMKYJWDXWNWLG-OBNKUBODSA-N
MW290.36 g/mol
LogP1.62
Rot. Bonds4

About cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 146109351) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID146109351
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namecis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(N)(C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-16(17,12-7-3-2-4-8-12)15(21)18-13-9-5-6-11(10-13)14(19)20/h2-4,7-8,11,13H,5-6,9-10,17H2,1H3,(H,18,21)(H,19,20)/t11-,13+,16?/m0/s1
InChIKeyPXMKYJWDXWNWLG-OBNKUBODSA-N
XLogP1.62
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-(dimethylamino)cyclohexyl]-2-phenylpropanamide
CID 120597033
2-amino-N-cycloheptyl-2-phenylpropanamide;hydrochloride
CID 120586523
2-amino-N-(3,5-dimethylcyclohexyl)-2-phenylpropanamide
CID 64732725
2-amino-2-phenyl-N-(1-phenylpiperidin-4-yl)propanamide
CID 120595916
2-amino-N-[2-(aminomethyl)cyclopentyl]-2-phenylpropanamide
CID 122080715
2-amino-N-(2,3-dimethylcyclohexyl)-2-phenylpropanamide;hydrochloride
CID 120607906
2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-phenylpropanamide
CID 120597505
3-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044575
2-amino-N-(2-methyloxolan-3-yl)-2-phenylpropanamide
CID 82729111
N-[3-[(2-amino-2-phenylpropanoyl)amino]propyl]cyclobutanecarboxamide
CID 120593686
(2R)-2-(dimethylamino)-N-[(1S,3R)-3-methylcyclohexyl]-2-phenylpropanamide
CID 95735056
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)-2-phenylpropanamide
CID 62487733

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid (CID 146109351) is cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid is CC(N)(C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is PXMKYJWDXWNWLG-OBNKUBODSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(17,12-7-3-2-4-8-12)15(21)18-13-9-5-6-11(10-13)14(19)20/h2-4,7-8,11,13H,5-6,9-10,17H2,1H3,(H,18,21)(H,19,20)/t11-,13+,16?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146109351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).