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

C14H19NO3S — CID 43387142

IUPAC2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-4-5-12(14(17)18)15-13(16)10-6-8-11(19-2)9-7-10/h6-9,12H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVTODNIIHYQPNNK-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.78
Rot. Bonds7

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

2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid (PubChem CID 43387142) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
PubChem CID43387142
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-4-5-12(14(17)18)15-13(16)10-6-8-11(19-2)9-7-10/h6-9,12H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVTODNIIHYQPNNK-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
2-(4-methylsulfanylanilino)hexanoic acid
CID 103232532
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid?
The IUPAC name of 2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid (CID 43387142) is 2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid?
The canonical SMILES for 2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid is CCCCC(NC(=O)c1ccc(SC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid?
The InChIKey is VTODNIIHYQPNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-4-5-12(14(17)18)15-13(16)10-6-8-11(19-2)9-7-10/h6-9,12H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid?
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 43387142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).