(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid

C15H21NO3S — CID 107144300

IUPAC(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cccc(CSC)c1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-3-4-8-13(15(18)19)16-14(17)12-7-5-6-11(9-12)10-20-2/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyGFGNSUYWBJQLEP-ZDUSSCGKSA-N
MW295.40 g/mol
LogP2.92
Rot. Bonds8

About (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid

(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid (PubChem CID 107144300) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid
PubChem CID107144300
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cccc(CSC)c1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-3-4-8-13(15(18)19)16-14(17)12-7-5-6-11(9-12)10-20-2/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyGFGNSUYWBJQLEP-ZDUSSCGKSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-hydroxy-2-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 80749917
(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
CID 120614154
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120614981
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-3-(methylsulfanylmethyl)benzamide
CID 9470598
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
N-(1-hydroxy-4-methylpentan-3-yl)-3-(methylsulfanylmethyl)benzamide
CID 103782460
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 114006434
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid (CID 107144300) is (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1cccc(CSC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid?
The InChIKey is GFGNSUYWBJQLEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-4-8-13(15(18)19)16-14(17)12-7-5-6-11(9-12)10-20-2/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid?
(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 107144300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).