methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate

C18H21NO4S — CID 10569676

IUPACmethyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C18H21NO4S/c1-13-9-11-16(12-10-13)24(21,22)19-17(18(20)23-3)14(2)15-7-5-4-6-8-15/h4-12,14,17,19H,1-3H3/t14-,17-/m0/s1
InChIKeyCEYFDBYKNNLQCA-YOEHRIQHSA-N
MW347.44 g/mol
LogP2.62
Rot. Bonds6

About methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate

methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate (PubChem CID 10569676) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate
PubChem CID10569676
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C18H21NO4S/c1-13-9-11-16(12-10-13)24(21,22)19-17(18(20)23-3)14(2)15-7-5-4-6-8-15/h4-12,14,17,19H,1-3H3/t14-,17-/m0/s1
InChIKeyCEYFDBYKNNLQCA-YOEHRIQHSA-N
XLogP2.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
Mmp-2/mmp-9 inhibitor i
CID 10667540
Biphenylsulfonamide carboxylate, 9
CID 24901479
2-[[1,1'-Biphenyl]-4-sulfonamido]-3-methylbutanoic acid
CID 24936382
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
2-{[(4-Methylphenyl)sulfonyl]amino}-2-phenylacetic acid
CID 494565
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
72 kDa type IV collagenase
CID 4222
N-(biphenyl-4-ylsulfonyl)-D-leucine
CID 25271580
Biphenylsulfonamide carboxylate, 2
CID 24901472
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate?
The IUPAC name of methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate (CID 10569676) is methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate?
The canonical SMILES for methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate?
The InChIKey is CEYFDBYKNNLQCA-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-9-11-16(12-10-13)24(21,22)19-17(18(20)23-3)14(2)15-7-5-4-6-8-15/h4-12,14,17,19H,1-3H3/t14-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate?
methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate has a molecular weight of 347.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate is sourced from PubChem (CID 10569676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).