(3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide

C20H32N2O2 — CID 163530533

IUPAC(3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1C(C(=O)NCC(O)c2ccccc2)CC(C)(C)C[C@@H]1N
InChIInChI=1S/C20H32N2O2/c1-13(2)18-15(10-20(3,4)11-16(18)21)19(24)22-12-17(23)14-8-6-5-7-9-14/h5-9,13,15-18,23H,10-12,21H2,1-4H3,(H,22,24)/t15?,16-,17?,18?/m0/s1
InChIKeyDSPFFUNNEDFWCX-SGJHSXLPSA-N
MW332.49 g/mol
LogP2.87
Rot. Bonds5

About (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide

(3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 163530533) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID163530533
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1C(C(=O)NCC(O)c2ccccc2)CC(C)(C)C[C@@H]1N
InChIInChI=1S/C20H32N2O2/c1-13(2)18-15(10-20(3,4)11-16(18)21)19(24)22-12-17(23)14-8-6-5-7-9-14/h5-9,13,15-18,23H,10-12,21H2,1-4H3,(H,22,24)/t15?,16-,17?,18?/m0/s1
InChIKeyDSPFFUNNEDFWCX-SGJHSXLPSA-N
XLogP2.87
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 163530533) is (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide is CC(C)C1C(C(=O)NCC(O)c2ccccc2)CC(C)(C)C[C@@H]1N.
What is the InChIKey of (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is DSPFFUNNEDFWCX-SGJHSXLPSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-13(2)18-15(10-20(3,4)11-16(18)21)19(24)22-12-17(23)14-8-6-5-7-9-14/h5-9,13,15-18,23H,10-12,21H2,1-4H3,(H,22,24)/t15?,16-,17?,18?/m0/s1.
What are the key properties of (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide?
(3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 332.49 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 163530533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).