(3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C16H21NO4S — CID 97068877

IUPAC(3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCS[C@H](CO)[C@H](C)NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H21NO4S/c1-10(13(9-18)22-3)17-15(20)16(2)8-11-6-4-5-7-12(11)14(19)21-16/h4-7,10,13,18H,8-9H2,1-3H3,(H,17,20)/t10-,13+,16-/m0/s1
InChIKeyPIPRBSUOLTUNTP-WNMQOVRZSA-N
MW323.41 g/mol
LogP1.39
Rot. Bonds5

About (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 97068877) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID97068877
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCS[C@H](CO)[C@H](C)NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H21NO4S/c1-10(13(9-18)22-3)17-15(20)16(2)8-11-6-4-5-7-12(11)14(19)21-16/h4-7,10,13,18H,8-9H2,1-3H3,(H,17,20)/t10-,13+,16-/m0/s1
InChIKeyPIPRBSUOLTUNTP-WNMQOVRZSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 97068877) is (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CS[C@H](CO)[C@H](C)NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is PIPRBSUOLTUNTP-WNMQOVRZSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10(13(9-18)22-3)17-15(20)16(2)8-11-6-4-5-7-12(11)14(19)21-16/h4-7,10,13,18H,8-9H2,1-3H3,(H,17,20)/t10-,13+,16-/m0/s1.
What are the key properties of (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 323.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 97068877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).