5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid

C14H19NO3S — CID 62033572

IUPAC5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid
SMILESCSCc1ccc(C(=O)NCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-19-10-11-5-7-12(8-6-11)14(18)15-9-3-2-4-13(16)17/h5-8H,2-4,9-10H2,1H3,(H,15,18)(H,16,17)
InChIKeyYKKXYYZDPNUOHY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.53
Rot. Bonds8

About 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid

5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid (PubChem CID 62033572) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid
PubChem CID62033572
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid
SMILESCSCc1ccc(C(=O)NCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-19-10-11-5-7-12(8-6-11)14(18)15-9-3-2-4-13(16)17/h5-8H,2-4,9-10H2,1H3,(H,15,18)(H,16,17)
InChIKeyYKKXYYZDPNUOHY-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.53
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

4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271
N-(6-hydroxyhexyl)-4-(methylsulfanylmethyl)benzamide
CID 103919178
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid
CID 39186918
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
5-[[4-(methylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119234298
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid (CID 62033572) is 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid is CSCc1ccc(C(=O)NCCCCC(=O)O)cc1.
What is the InChIKey of 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid?
The InChIKey is YKKXYYZDPNUOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-19-10-11-5-7-12(8-6-11)14(18)15-9-3-2-4-13(16)17/h5-8H,2-4,9-10H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid?
5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 62033572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).