dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate

C16H23NO6S — CID 95155386

IUPACdimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N[C@@H](CC(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C16H23NO6S/c1-5-11(2)12-6-8-13(9-7-12)24(20,21)17-14(16(19)23-4)10-15(18)22-3/h6-9,11,14,17H,5,10H2,1-4H3/t11-,14-/m0/s1
InChIKeySZZQRMJXFZXJMB-FZMZJTMJSA-N
MW357.43 g/mol
LogP1.58
Rot. Bonds8

About dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate

dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate (PubChem CID 95155386) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate
PubChem CID95155386
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Namedimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N[C@@H](CC(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C16H23NO6S/c1-5-11(2)12-6-8-13(9-7-12)24(20,21)17-14(16(19)23-4)10-15(18)22-3/h6-9,11,14,17H,5,10H2,1-4H3/t11-,14-/m0/s1
InChIKeySZZQRMJXFZXJMB-FZMZJTMJSA-N
XLogP1.58
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244774
(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid
CID 126806676
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
N-[(2R)-1-aminopropan-2-yl]-4-butan-2-ylbenzenesulfonamide
CID 104873238
4-butan-2-yl-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 22201321
methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate
CID 71858268
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
(3R)-3-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 6972924
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
N-benzhydryl-4-butan-2-ylbenzenesulfonamide
CID 19681704
4-butan-2-yl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 51249409

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate (CID 95155386) is dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate is CC[C@H](C)c1ccc(S(=O)(=O)N[C@@H](CC(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate?
The InChIKey is SZZQRMJXFZXJMB-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-5-11(2)12-6-8-13(9-7-12)24(20,21)17-14(16(19)23-4)10-15(18)22-3/h6-9,11,14,17H,5,10H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate?
dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate has a molecular weight of 357.43 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate is sourced from PubChem (CID 95155386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).