benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate

C18H21NO5S — CID 22215096

IUPACbenzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccc2)C(C)O)cc1
InChIInChI=1S/C18H21NO5S/c1-13-8-10-16(11-9-13)25(22,23)19-17(14(2)20)18(21)24-12-15-6-4-3-5-7-15/h3-11,14,17,19-20H,12H2,1-2H3/t14?,17-/m0/s1
InChIKeyARTBRWILFUIMST-JRZJBTRGSA-N
MW363.44 g/mol
LogP1.77
Rot. Bonds7

About benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate

benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 22215096) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID22215096
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namebenzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccc2)C(C)O)cc1
InChIInChI=1S/C18H21NO5S/c1-13-8-10-16(11-9-13)25(22,23)19-17(14(2)20)18(21)24-12-15-6-4-3-5-7-15/h3-11,14,17,19-20H,12H2,1-2H3/t14?,17-/m0/s1
InChIKeyARTBRWILFUIMST-JRZJBTRGSA-N
XLogP1.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 139746707
(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2377156
(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24576981
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 55350464
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 22215096) is benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccc2)C(C)O)cc1.
What is the InChIKey of benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is ARTBRWILFUIMST-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-13-8-10-16(11-9-13)25(22,23)19-17(14(2)20)18(21)24-12-15-6-4-3-5-7-15/h3-11,14,17,19-20H,12H2,1-2H3/t14?,17-/m0/s1.
What are the key properties of benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 363.44 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 22215096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).