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

C16H26N2O4S — CID 126840612

IUPACmethyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate
SMILESCOC(=O)[C@@H](NCCCNS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C16H26N2O4S/c1-12(2)15(16(19)22-4)17-10-5-11-18-23(20,21)14-8-6-13(3)7-9-14/h6-9,12,15,17-18H,5,10-11H2,1-4H3/t15-/m0/s1
InChIKeyIHDKGVYTLHIUNU-HNNXBMFYSA-N
MW342.46 g/mol
LogP1.45
Rot. Bonds9

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

methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate (PubChem CID 126840612) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate
PubChem CID126840612
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Namemethyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate
SMILESCOC(=O)[C@@H](NCCCNS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C16H26N2O4S/c1-12(2)15(16(19)22-4)17-10-5-11-18-23(20,21)14-8-6-13(3)7-9-14/h6-9,12,15,17-18H,5,10-11H2,1-4H3/t15-/m0/s1
InChIKeyIHDKGVYTLHIUNU-HNNXBMFYSA-N
XLogP1.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.45
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

4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
methyl (2R)-3-hydroxy-2-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]propanoate
CID 9277760
4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606848
2-[(4-methylphenyl)sulfonylamino]ethyl sulfamate
CID 101414812
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid
CID 131908004
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate (CID 126840612) is methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate is COC(=O)[C@@H](NCCCNS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate?
The InChIKey is IHDKGVYTLHIUNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-12(2)15(16(19)22-4)17-10-5-11-18-23(20,21)14-8-6-13(3)7-9-14/h6-9,12,15,17-18H,5,10-11H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate?
methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate has a molecular weight of 342.46 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate is sourced from PubChem (CID 126840612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).