[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate

C16H24N2O5S — CID 8744573

IUPAC[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc1ccccc1C
InChIInChI=1S/C16H24N2O5S/c1-4-5-10-24(21,22)18-13(3)16(20)23-11-15(19)17-14-9-7-6-8-12(14)2/h6-9,13,18H,4-5,10-11H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyLMVPPCMCYIXEGL-ZDUSSCGKSA-N
MW356.44 g/mol
LogP1.58
Rot. Bonds9

About [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate (PubChem CID 8744573) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
PubChem CID8744573
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc1ccccc1C
InChIInChI=1S/C16H24N2O5S/c1-4-5-10-24(21,22)18-13(3)16(20)23-11-15(19)17-14-9-7-6-8-12(14)2/h6-9,13,18H,4-5,10-11H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyLMVPPCMCYIXEGL-ZDUSSCGKSA-N
XLogP1.58
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8744665
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
2-(butylsulfonylamino)-N-(2-propan-2-yloxyphenyl)acetamide
CID 112999026
[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849421
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8746821
[2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8746899
ethyl 2-(benzylsulfonylamino)propanoate
CID 61235781
[2-(2-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489270
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 2455479
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951836
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate (CID 8744573) is [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc1ccccc1C.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The InChIKey is LMVPPCMCYIXEGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-4-5-10-24(21,22)18-13(3)16(20)23-11-15(19)17-14-9-7-6-8-12(14)2/h6-9,13,18H,4-5,10-11H2,1-3H3,(H,17,19)/t13-/m0/s1.
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate has a molecular weight of 356.44 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 8744573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).