5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid

C14H18BrNO3S — CID 62031936

IUPAC5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCc1cc(Br)ccc1SCC(=O)NCCCCC(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-10-8-11(15)5-6-12(10)20-9-13(17)16-7-3-2-4-14(18)19/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyBDGLQZRHAFUEQI-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.22
Rot. Bonds8

About 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid

5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid (PubChem CID 62031936) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
PubChem CID62031936
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCc1cc(Br)ccc1SCC(=O)NCCCCC(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-10-8-11(15)5-6-12(10)20-9-13(17)16-7-3-2-4-14(18)19/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyBDGLQZRHAFUEQI-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 43091712
4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid
CID 79532834
7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
CID 120524083
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172149
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092339
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 43240165
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid (CID 62031936) is 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid is Cc1cc(Br)ccc1SCC(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid?
The InChIKey is BDGLQZRHAFUEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-10-8-11(15)5-6-12(10)20-9-13(17)16-7-3-2-4-14(18)19/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid?
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid is sourced from PubChem (CID 62031936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).