2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C13H20N2O4S — CID 175911375

IUPAC2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCNCCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O4S/c1-10-4-6-12(7-5-10)20(17,18)15-11(2)13(16)19-9-8-14-3/h4-7,11,14-15H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyDEUBWQYTDBSZEX-NSHDSACASA-N
MW300.38 g/mol
LogP0.42
Rot. Bonds7

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

2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 175911375) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID175911375
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCNCCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O4S/c1-10-4-6-12(7-5-10)20(17,18)15-11(2)13(16)19-9-8-14-3/h4-7,11,14-15H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyDEUBWQYTDBSZEX-NSHDSACASA-N
XLogP0.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
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
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975
2-(2-fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24661817
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
2-(3-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565576
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545
naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 70347899

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of 2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 175911375) is 2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for 2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is CNCCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is DEUBWQYTDBSZEX-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10-4-6-12(7-5-10)20(17,18)15-11(2)13(16)19-9-8-14-3/h4-7,11,14-15H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 300.38 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 175911375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).