(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid

C13H16FNO3S — CID 79011185

IUPAC(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyYSBQNVRGCPTWDS-GFCCVEGCSA-N
MW285.34 g/mol
LogP2.14
Rot. Bonds6

About (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid (PubChem CID 79011185) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
PubChem CID79011185
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyYSBQNVRGCPTWDS-GFCCVEGCSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61143830
3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240732
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43238806
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80539179
2-(4-aminophenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43299114
(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 92924453
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-propylpropanamide
CID 8733653
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid (CID 79011185) is (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The InChIKey is YSBQNVRGCPTWDS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79011185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).