pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C18H22N2O4S — CID 43008735

IUPACpyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccn2)C(C)C)cc1
InChIInChI=1S/C18H22N2O4S/c1-13(2)17(18(21)24-12-15-6-4-5-11-19-15)20-25(22,23)16-9-7-14(3)8-10-16/h4-11,13,17,20H,12H2,1-3H3/t17-/m0/s1
InChIKeyLVZQXRIWATYFTJ-KRWDZBQOSA-N
MW362.45 g/mol
LogP2.44
Rot. Bonds7

About pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 43008735) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID43008735
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namepyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccn2)C(C)C)cc1
InChIInChI=1S/C18H22N2O4S/c1-13(2)17(18(21)24-12-15-6-4-5-11-19-15)20-25(22,23)16-9-7-14(3)8-10-16/h4-11,13,17,20H,12H2,1-3H3/t17-/m0/s1
InChIKeyLVZQXRIWATYFTJ-KRWDZBQOSA-N
XLogP2.44
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
pyridin-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55941598
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523961
(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24576981
N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]-N-(pyridin-2-ylmethyl)pentanamide
CID 60559293
2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide
CID 90831382
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591885
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 18283107

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 43008735) is pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccn2)C(C)C)cc1.
What is the InChIKey of pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is LVZQXRIWATYFTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13(2)17(18(21)24-12-15-6-4-5-11-19-15)20-25(22,23)16-9-7-14(3)8-10-16/h4-11,13,17,20H,12H2,1-3H3/t17-/m0/s1.
What are the key properties of pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 362.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 43008735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).