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

C13H15NO5S — CID 60657122

IUPAC2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
SMILESCSc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H15NO5S/c1-20-9-4-2-8(3-5-9)12(17)14-10(13(18)19)6-7-11(15)16/h2-5,10H,6-7H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyFEQOKTQDAAIGDL-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.46
Rot. Bonds7

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

2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid (PubChem CID 60657122) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
PubChem CID60657122
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
SMILESCSc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H15NO5S/c1-20-9-4-2-8(3-5-9)12(17)14-10(13(18)19)6-7-11(15)16/h2-5,10H,6-7H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyFEQOKTQDAAIGDL-UHFFFAOYSA-N
XLogP1.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide
CID 81043332
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid
CID 62828511
(2R)-2-[[(4S)-4-carboxy-4-[[4-(prop-2-ynylamino)benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 88560902

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid (CID 60657122) is 2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid is CSc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid?
The InChIKey is FEQOKTQDAAIGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-20-9-4-2-8(3-5-9)12(17)14-10(13(18)19)6-7-11(15)16/h2-5,10H,6-7H2,1H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid?
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid has a molecular weight of 297.33 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 60657122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).