2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid

C17H28N2O4S — CID 67937184

IUPAC2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid
SMILESCCCNCCCCNCC(C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28N2O4S/c1-3-10-18-11-4-5-12-19-13-16(17(20)21)24(22,23)15-8-6-14(2)7-9-15/h6-9,16,18-19H,3-5,10-13H2,1-2H3,(H,20,21)
InChIKeyMUSFDRLZLSNPFQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.59
Rot. Bonds12

About 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid

2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid (PubChem CID 67937184) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid
PubChem CID67937184
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid
SMILESCCCNCCCCNCC(C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28N2O4S/c1-3-10-18-11-4-5-12-19-13-16(17(20)21)24(22,23)15-8-6-14(2)7-9-15/h6-9,16,18-19H,3-5,10-13H2,1-2H3,(H,20,21)
InChIKeyMUSFDRLZLSNPFQ-UHFFFAOYSA-N
XLogP1.59
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
CID 23181830
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CID 23181813
3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
CID 13382425
3-(propylamino)propyl 4-methylbenzoate
CID 82532730
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid
CID 174378008
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid (CID 67937184) is 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid is CCCNCCCCNCC(C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid?
The InChIKey is MUSFDRLZLSNPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-3-10-18-11-4-5-12-19-13-16(17(20)21)24(22,23)15-8-6-14(2)7-9-15/h6-9,16,18-19H,3-5,10-13H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid?
2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid has a molecular weight of 356.49 g/mol, XLogP of 1.59, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid is sourced from PubChem (CID 67937184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).