N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide

C15H23NO4S — CID 97235379

IUPACN-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N[C@H](C)[C@@H](CO)SC)cc(OC)c1C
InChIInChI=1S/C15H23NO4S/c1-9-12(19-3)6-11(7-13(9)20-4)15(18)16-10(2)14(8-17)21-5/h6-7,10,14,17H,8H2,1-5H3,(H,16,18)/t10-,14-/m1/s1
InChIKeyKJMAEVBGOSVVHP-QMTHXVAHSA-N
MW313.42 g/mol
LogP1.85
Rot. Bonds7

About N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide

N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide (PubChem CID 97235379) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide
PubChem CID97235379
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N[C@H](C)[C@@H](CO)SC)cc(OC)c1C
InChIInChI=1S/C15H23NO4S/c1-9-12(19-3)6-11(7-13(9)20-4)15(18)16-10(2)14(8-17)21-5/h6-7,10,14,17H,8H2,1-5H3,(H,16,18)/t10-,14-/m1/s1
InChIKeyKJMAEVBGOSVVHP-QMTHXVAHSA-N
XLogP1.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide
CID 103801471
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,6-dimethoxybenzamide
CID 103801417
2,6-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103801255
N-(1-hydroxy-4-methylpentan-2-yl)-3,5-dimethoxy-4-methylbenzamide
CID 61246474
3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide
CID 103957572
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(methoxymethyl)benzamide
CID 103798708
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103798985
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyrimidine-5-carboxamide
CID 104629795
5-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-3-carboxamide
CID 103801487
2-chloro-6-ethyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 106156530
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,5-dimethylthiophene-3-carboxamide
CID 103798853
2,5-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)thiophene-3-carboxamide
CID 103798696

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide?
The IUPAC name of N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide (CID 97235379) is N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide.
What is the SMILES notation for N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide?
The canonical SMILES for N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide is COc1cc(C(=O)N[C@H](C)[C@@H](CO)SC)cc(OC)c1C.
What is the InChIKey of N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide?
The InChIKey is KJMAEVBGOSVVHP-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-9-12(19-3)6-11(7-13(9)20-4)15(18)16-10(2)14(8-17)21-5/h6-7,10,14,17H,8H2,1-5H3,(H,16,18)/t10-,14-/m1/s1.
What are the key properties of N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide?
N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide has a molecular weight of 313.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide is sourced from PubChem (CID 97235379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).