4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid

C24H43N3O2S2 — CID 89171228

IUPAC4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid
SMILESCSN(CCCCN(Cc1ccc(C(C)(C)C)cc1)SC)CCCNCCCC(=O)O
InChIInChI=1S/C24H43N3O2S2/c1-24(2,3)22-13-11-21(12-14-22)20-27(31-5)18-7-6-17-26(30-4)19-9-16-25-15-8-10-23(28)29/h11-14,25H,6-10,15-20H2,1-5H3,(H,28,29)
InChIKeyBEZGAIRODSMEGL-UHFFFAOYSA-N
MW469.76 g/mol
LogP5.27
Rot. Bonds17

About 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid

4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid (PubChem CID 89171228) has the molecular formula C24H43N3O2S2 and a molecular weight of 469.76 g/mol. Its IUPAC name is 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid
PubChem CID89171228
Molecular FormulaC24H43N3O2S2
Molecular Weight469.76 g/mol
Exact Mass469.28
IUPAC Name4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid
SMILESCSN(CCCCN(Cc1ccc(C(C)(C)C)cc1)SC)CCCNCCCC(=O)O
InChIInChI=1S/C24H43N3O2S2/c1-24(2,3)22-13-11-21(12-14-22)20-27(31-5)18-7-6-17-26(30-4)19-9-16-25-15-8-10-23(28)29/h11-14,25H,6-10,15-20H2,1-5H3,(H,28,29)
InChIKeyBEZGAIRODSMEGL-UHFFFAOYSA-N
XLogP5.27
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid with MolForge

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Related Compounds

4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
CID 118457380
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 122127415
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115218819
4-(3-carboxypropylamino)butanoic acid
CID 4072500
3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 95507541
N-[4-[(4-tert-butylphenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 39757925
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
2-[tert-butyl-[(4-tert-butylphenyl)methyl]amino]acetic acid
CID 79269645
2-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39379496
3-(4-tert-butylphenyl)-N-propylpropan-1-amine
CID 62528827
7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
CID 22246978

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid?
The IUPAC name of 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid (CID 89171228) is 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid.
What is the SMILES notation for 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid?
The canonical SMILES for 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid is CSN(CCCCN(Cc1ccc(C(C)(C)C)cc1)SC)CCCNCCCC(=O)O.
What is the InChIKey of 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid?
The InChIKey is BEZGAIRODSMEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O2S2/c1-24(2,3)22-13-11-21(12-14-22)20-27(31-5)18-7-6-17-26(30-4)19-9-16-25-15-8-10-23(28)29/h11-14,25H,6-10,15-20H2,1-5H3,(H,28,29).
What are the key properties of 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid?
4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid has a molecular weight of 469.76 g/mol, XLogP of 5.27, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid is sourced from PubChem (CID 89171228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).