methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate

C15H23NO5S — CID 95772804

IUPACmethyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate
SMILESCOCc1cccc(S(=O)(=O)N[C@H](C(=O)OC)C(C)(C)C)c1
InChIInChI=1S/C15H23NO5S/c1-15(2,3)13(14(17)21-5)16-22(18,19)12-8-6-7-11(9-12)10-20-4/h6-9,13,16H,10H2,1-5H3/t13-/m1/s1
InChIKeySCZLEJLNSAXMCY-CYBMUJFWSA-N
MW329.42 g/mol
LogP1.70
Rot. Bonds6

About methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate

methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate (PubChem CID 95772804) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate
PubChem CID95772804
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Namemethyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate
SMILESCOCc1cccc(S(=O)(=O)N[C@H](C(=O)OC)C(C)(C)C)c1
InChIInChI=1S/C15H23NO5S/c1-15(2,3)13(14(17)21-5)16-22(18,19)12-8-6-7-11(9-12)10-20-4/h6-9,13,16H,10H2,1-5H3/t13-/m1/s1
InChIKeySCZLEJLNSAXMCY-CYBMUJFWSA-N
XLogP1.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
N-(2-amino-2-methylpropyl)-3-(methoxymethyl)benzenesulfonamide
CID 99819230
2-(methanesulfonamido)-N-[3-(methoxymethyl)phenyl]-3,3-dimethylbutanamide
CID 71913681
N-(1-amino-4-methylpentan-2-yl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 119983345
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65047904
N-(3-aminobutyl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 119972673
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
methyl 2-[(3-methoxyphenyl)sulfonylamino]propanoate
CID 81260226
methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 10972119
methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate
CID 90084118
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
2-[2-[[3-(methoxymethyl)phenyl]sulfonylamino]phenyl]-N-methylacetamide
CID 166186381

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate (CID 95772804) is methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate is COCc1cccc(S(=O)(=O)N[C@H](C(=O)OC)C(C)(C)C)c1.
What is the InChIKey of methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate?
The InChIKey is SCZLEJLNSAXMCY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-15(2,3)13(14(17)21-5)16-22(18,19)12-8-6-7-11(9-12)10-20-4/h6-9,13,16H,10H2,1-5H3/t13-/m1/s1.
What are the key properties of methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate has a molecular weight of 329.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 95772804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).