methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate

C14H21NO6S — CID 138009311

IUPACmethyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](O)CCNS(=O)(=O)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C14H21NO6S/c1-9-7-11(8-10(2)13(9)20-3)22(18,19)15-6-5-12(16)14(17)21-4/h7-8,12,15-16H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyQURYSHRDEWIORQ-LBPRGKRZSA-N
MW331.39 g/mol
LogP0.51
Rot. Bonds7

About methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate

methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate (PubChem CID 138009311) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate
PubChem CID138009311
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Namemethyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](O)CCNS(=O)(=O)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C14H21NO6S/c1-9-7-11(8-10(2)13(9)20-3)22(18,19)15-6-5-12(16)14(17)21-4/h7-8,12,15-16H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyQURYSHRDEWIORQ-LBPRGKRZSA-N
XLogP0.51
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[di(propan-2-yl)amino]ethyl]-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823042
4-methoxy-3,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 112822931
2-hydroxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 107835264
4-methoxy-3,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 112822948
N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 95367244
4-methoxy-3,5-dimethyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890547
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933997
N-[(3-fluoro-4-methylphenyl)methyl]-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823083
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119972485
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213748

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate?
The IUPAC name of methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate (CID 138009311) is methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate is COC(=O)[C@@H](O)CCNS(=O)(=O)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate?
The InChIKey is QURYSHRDEWIORQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-9-7-11(8-10(2)13(9)20-3)22(18,19)15-6-5-12(16)14(17)21-4/h7-8,12,15-16H,5-6H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate?
methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate has a molecular weight of 331.39 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-4-[(4-methoxy-3,5-dimethylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 138009311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).