(3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide

C16H23NO2S — CID 97251715

IUPAC(3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide
SMILESCC[C@H](Cc1ccc(C)cc1)NC(=O)[C@@]1(O)CCSC1
InChIInChI=1S/C16H23NO2S/c1-3-14(10-13-6-4-12(2)5-7-13)17-15(18)16(19)8-9-20-11-16/h4-7,14,19H,3,8-11H2,1-2H3,(H,17,18)/t14-,16-/m1/s1
InChIKeyWWNKSDWCRCVBPG-GDBMZVCRSA-N
MW293.43 g/mol
LogP2.30
Rot. Bonds5

About (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide

(3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide (PubChem CID 97251715) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide
PubChem CID97251715
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide
SMILESCC[C@H](Cc1ccc(C)cc1)NC(=O)[C@@]1(O)CCSC1
InChIInChI=1S/C16H23NO2S/c1-3-14(10-13-6-4-12(2)5-7-13)17-15(18)16(19)8-9-20-11-16/h4-7,14,19H,3,8-11H2,1-2H3,(H,17,18)/t14-,16-/m1/s1
InChIKeyWWNKSDWCRCVBPG-GDBMZVCRSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide
CID 97330112
4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide
CID 97330111
N-[(2R)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567688
N-[(2S)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567687
1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea
CID 111508813
N-[1-(4-fluorophenyl)butan-2-yl]acetamide
CID 167041823
4-methyl-N-[1-(4-methylphenyl)butan-2-yl]aniline
CID 164667835
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
(3R)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-(4-methylphenyl)butan-2-yl]piperidine-1-carboxamide
CID 97025766
4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol
CID 79955181

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide (CID 97251715) is (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide is CC[C@H](Cc1ccc(C)cc1)NC(=O)[C@@]1(O)CCSC1.
What is the InChIKey of (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide?
The InChIKey is WWNKSDWCRCVBPG-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-3-14(10-13-6-4-12(2)5-7-13)17-15(18)16(19)8-9-20-11-16/h4-7,14,19H,3,8-11H2,1-2H3,(H,17,18)/t14-,16-/m1/s1.
What are the key properties of (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide?
(3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide has a molecular weight of 293.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide is sourced from PubChem (CID 97251715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).