(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid

C12H12F2N2O4S — CID 107820976

IUPAC(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H12F2N2O4S/c13-7-2-1-6(3-8(7)14)21-5-11(18)16-9(12(19)20)4-10(15)17/h1-3,9H,4-5H2,(H2,15,17)(H,16,18)(H,19,20)/t9-/m1/s1
InChIKeyZZOHSIFGAQEGPR-SECBINFHSA-N
MW318.30 g/mol
LogP0.50
Rot. Bonds7

About (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid (PubChem CID 107820976) has the molecular formula C12H12F2N2O4S and a molecular weight of 318.30 g/mol. Its IUPAC name is (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
PubChem CID107820976
Molecular FormulaC12H12F2N2O4S
Molecular Weight318.30 g/mol
Exact Mass318.05
IUPAC Name(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H12F2N2O4S/c13-7-2-1-6(3-8(7)14)21-5-11(18)16-9(12(19)20)4-10(15)17/h1-3,9H,4-5H2,(H2,15,17)(H,16,18)(H,19,20)/t9-/m1/s1
InChIKeyZZOHSIFGAQEGPR-SECBINFHSA-N
XLogP0.50
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 99779679
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
(2R)-4-amino-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107821124
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate
CID 8541759
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307159
N-[cyclopropyl(phenyl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 18131654
2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
CID 61244211
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
2-(3,4-difluorophenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7737232

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid (CID 107820976) is (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)CSc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid?
The InChIKey is ZZOHSIFGAQEGPR-SECBINFHSA-N. The full InChI is InChI=1S/C12H12F2N2O4S/c13-7-2-1-6(3-8(7)14)21-5-11(18)16-9(12(19)20)4-10(15)17/h1-3,9H,4-5H2,(H2,15,17)(H,16,18)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid has a molecular weight of 318.30 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107820976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).