3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid

C15H21NO3S — CID 62827068

IUPAC3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCCN(C(=O)c1cc(SC)ccc1C)C(C)CC(=O)O
InChIInChI=1S/C15H21NO3S/c1-5-16(11(3)8-14(17)18)15(19)13-9-12(20-4)7-6-10(13)2/h6-7,9,11H,5,8H2,1-4H3,(H,17,18)
InChIKeyXJCRNXNDLSMLPT-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.04
Rot. Bonds6

About 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid

3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid (PubChem CID 62827068) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid
PubChem CID62827068
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCCN(C(=O)c1cc(SC)ccc1C)C(C)CC(=O)O
InChIInChI=1S/C15H21NO3S/c1-5-16(11(3)8-14(17)18)15(19)13-9-12(20-4)7-6-10(13)2/h6-7,9,11H,5,8H2,1-4H3,(H,17,18)
InChIKeyXJCRNXNDLSMLPT-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid
CID 62820337
3-[ethyl-(2-hydroxy-3-methylbenzoyl)amino]butanoic acid
CID 62821574
2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid
CID 103802836
3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 62820863
3-[ethyl-(2-hydroxybenzoyl)amino]butanoic acid
CID 62821545
3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
ethyl 2-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetate
CID 55003235
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822270
3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 62826348
propan-2-yl 2-methyl-5-methylsulfanylbenzoate
CID 112724210
3-[ethyl(1H-indole-4-carbonyl)amino]butanoic acid
CID 62827427

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid (CID 62827068) is 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid is CCN(C(=O)c1cc(SC)ccc1C)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid?
The InChIKey is XJCRNXNDLSMLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-16(11(3)8-14(17)18)15(19)13-9-12(20-4)7-6-10(13)2/h6-7,9,11H,5,8H2,1-4H3,(H,17,18).
What are the key properties of 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid?
3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 62827068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).