3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid

C20H21NO4S — CID 84557031

IUPAC3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cccc(SCC(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H21NO4S/c1-13(2)18(20(24)25)21-19(23)15-9-6-10-16(11-15)26-12-17(22)14-7-4-3-5-8-14/h3-11,13,18H,12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyJNBWLRAYBAXGDA-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.50
Rot. Bonds8

About 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid

3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid (PubChem CID 84557031) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
PubChem CID84557031
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cccc(SCC(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H21NO4S/c1-13(2)18(20(24)25)21-19(23)15-9-6-10-16(11-15)26-12-17(22)14-7-4-3-5-8-14/h3-11,13,18H,12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyJNBWLRAYBAXGDA-UHFFFAOYSA-N
XLogP3.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid
CID 84557002
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557000
N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide
CID 84557109
(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
CID 119369606
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
N-(2-ethylphenyl)-3-phenacylsulfanylbenzamide
CID 84552506
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
N,N-dimethyl-3-phenacylsulfanylbenzamide
CID 84558154
N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide
CID 84552635
3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119169850
(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 79009327

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid (CID 84557031) is 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid is CC(C)C(NC(=O)c1cccc(SCC(=O)c2ccccc2)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid?
The InChIKey is JNBWLRAYBAXGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-13(2)18(20(24)25)21-19(23)15-9-6-10-16(11-15)26-12-17(22)14-7-4-3-5-8-14/h3-11,13,18H,12H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid?
3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid has a molecular weight of 371.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 84557031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).