2-[(4-methylsulfanylbenzoyl)amino]butanoic acid

C12H15NO3S — CID 43387436

IUPAC2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-3-10(12(15)16)13-11(14)8-4-6-9(17-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJQVRQZOISXXBCY-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.00
Rot. Bonds5

About 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid

2-[(4-methylsulfanylbenzoyl)amino]butanoic acid (PubChem CID 43387436) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
PubChem CID43387436
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-3-10(12(15)16)13-11(14)8-4-6-9(17-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJQVRQZOISXXBCY-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 93054892
N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide
CID 81043332
2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid
CID 120523377
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
2-[[4-(cyclopropylmethoxy)benzoyl]amino]butanoic acid
CID 119223456
(2R)-2-[(6-bromonaphthalene-2-carbonyl)amino]butanoic acid
CID 115353671

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid (CID 43387436) is 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid is CCC(NC(=O)c1ccc(SC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The InChIKey is JQVRQZOISXXBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-10(12(15)16)13-11(14)8-4-6-9(17-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 43387436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).