4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid

C13H17NO3S — CID 43239271

IUPAC4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
SMILESCSCc1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C13H17NO3S/c1-18-9-10-4-6-11(7-5-10)13(17)14-8-2-3-12(15)16/h4-7H,2-3,8-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyYDRBXXUDKWIUAN-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.14
Rot. Bonds7

About 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid

4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid (PubChem CID 43239271) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
PubChem CID43239271
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
SMILESCSCc1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C13H17NO3S/c1-18-9-10-4-6-11(7-5-10)13(17)14-8-2-3-12(15)16/h4-7H,2-3,8-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyYDRBXXUDKWIUAN-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.14
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

5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 62033572
N-(6-hydroxyhexyl)-4-(methylsulfanylmethyl)benzamide
CID 103919178
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
N-benzyl-4-(methylsulfanylmethyl)benzamide
CID 2542193
4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 82033642
4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
CID 119352901
3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 103153355
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid (CID 43239271) is 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid is CSCc1ccc(C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
The InChIKey is YDRBXXUDKWIUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18-9-10-4-6-11(7-5-10)13(17)14-8-2-3-12(15)16/h4-7H,2-3,8-9H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 43239271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).