(3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide

C16H24N2O3S — CID 99776355

IUPAC(3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide
SMILESCS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)C[C@H](N)c2ccccc2)C1
InChIInChI=1S/C16H24N2O3S/c1-22(20,21)14-9-5-8-13(10-14)18-16(19)11-15(17)12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11,17H2,1H3,(H,18,19)/t13-,14-,15+/m1/s1
InChIKeySZCCTRMAXYXHLG-KFWWJZLASA-N
MW324.45 g/mol
LogP1.55
Rot. Bonds5

About (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide

(3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide (PubChem CID 99776355) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide
PubChem CID99776355
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide
SMILESCS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)C[C@H](N)c2ccccc2)C1
InChIInChI=1S/C16H24N2O3S/c1-22(20,21)14-9-5-8-13(10-14)18-16(19)11-15(17)12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11,17H2,1H3,(H,18,19)/t13-,14-,15+/m1/s1
InChIKeySZCCTRMAXYXHLG-KFWWJZLASA-N
XLogP1.55
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(3-methylsulfonylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 91645891
3-methylsulfonyl-N-(1-phenylpropyl)cyclohexan-1-amine
CID 79002828
4-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 61160281
3-amino-3-phenyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 43711347
3-amino-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide;hydrochloride
CID 119948996
3-amino-3-phenyl-N-(4-phenylcyclohexyl)propanamide;hydrochloride
CID 119949671
2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 64816023
3-amino-N-[cyclobutyl(phenyl)methyl]-3-phenylpropanamide
CID 119951252
3-amino-N-(1-cyclopropylpiperidin-4-yl)-3-phenylpropanamide
CID 43711758
2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone
CID 116751376
1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol
CID 103459516
3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-3-phenylpropanamide
CID 79401824

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide (CID 99776355) is (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide is CS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)C[C@H](N)c2ccccc2)C1.
What is the InChIKey of (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide?
The InChIKey is SZCCTRMAXYXHLG-KFWWJZLASA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-22(20,21)14-9-5-8-13(10-14)18-16(19)11-15(17)12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11,17H2,1H3,(H,18,19)/t13-,14-,15+/m1/s1.
What are the key properties of (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide?
(3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide has a molecular weight of 324.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide is sourced from PubChem (CID 99776355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).