(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide

C22H29NO2S — CID 101089528

IUPAC(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@@H](CSc1ccccc1)[C@H](O)c1ccccc1)C(C)C
InChIInChI=1S/C22H29NO2S/c1-16(2)23(17(3)4)22(25)20(15-26-19-13-9-6-10-14-19)21(24)18-11-7-5-8-12-18/h5-14,16-17,20-21,24H,15H2,1-4H3/t20-,21+/m0/s1
InChIKeyRNDPHOYLHAWLTE-LEWJYISDSA-N
MW371.55 g/mol
LogP4.77
Rot. Bonds8

About (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide

(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide (PubChem CID 101089528) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide
PubChem CID101089528
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@@H](CSc1ccccc1)[C@H](O)c1ccccc1)C(C)C
InChIInChI=1S/C22H29NO2S/c1-16(2)23(17(3)4)22(25)20(15-26-19-13-9-6-10-14-19)21(24)18-11-7-5-8-12-18/h5-14,16-17,20-21,24H,15H2,1-4H3/t20-,21+/m0/s1
InChIKeyRNDPHOYLHAWLTE-LEWJYISDSA-N
XLogP4.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-ethyl-3-hydroxy-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
CID 137639123
(3R)-N-ethyl-3-hydroxy-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
CID 137660680
(2R,3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-3-phenylpropanamide
CID 10903545
(1S,2S)-Pseudoephedrine-(R)-2-methylhydrocinnamamide
CID 10870651
(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-3-phenylpropanamide
CID 102518742
(2S)-2-benzyl-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylhexanamide
CID 102518743
(2R)-2-benzyl-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylhexanamide
CID 102518744
(3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one
CID 5470809
3-[(4-Fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-2-one
CID 19595601
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]acetamide
CID 21356247
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]acetamide
CID 22315294
(2R,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,4-trimethyl-5-phenylpentanamide
CID 10915209

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide?
The IUPAC name of (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide (CID 101089528) is (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)[C@@H](CSc1ccccc1)[C@H](O)c1ccccc1)C(C)C.
What is the InChIKey of (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide?
The InChIKey is RNDPHOYLHAWLTE-LEWJYISDSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-16(2)23(17(3)4)22(25)20(15-26-19-13-9-6-10-14-19)21(24)18-11-7-5-8-12-18/h5-14,16-17,20-21,24H,15H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide?
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide has a molecular weight of 371.55 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 101089528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).