butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C14H21NO4S — CID 24670806

IUPACbutyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCCCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-4-5-10-19-14(16)12(3)15-20(17,18)13-8-6-11(2)7-9-13/h6-9,12,15H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyQJSNCTXYORWJBO-LBPRGKRZSA-N
MW299.39 g/mol
LogP2.01
Rot. Bonds7

About butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 24670806) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID24670806
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namebutyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCCCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-4-5-10-19-14(16)12(3)15-20(17,18)13-8-6-11(2)7-9-13/h6-9,12,15H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyQJSNCTXYORWJBO-LBPRGKRZSA-N
XLogP2.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate
CID 101063462
2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55323838
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910
2-(2-fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24661817

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 24670806) is butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is CCCCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is QJSNCTXYORWJBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-5-10-19-14(16)12(3)15-20(17,18)13-8-6-11(2)7-9-13/h6-9,12,15H,4-5,10H2,1-3H3/t12-/m0/s1.
What are the key properties of butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 299.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 24670806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).