(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid

C12H13F2NO4S — CID 107821920

IUPAC(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSc1ccc(F)cc1F)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H13F2NO4S/c13-7-1-2-10(8(14)5-7)20-6-11(17)15-9(3-4-16)12(18)19/h1-2,5,9,16H,3-4,6H2,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyIEEPLRGYFYUGMQ-VIFPVBQESA-N
MW305.30 g/mol
LogP1.01
Rot. Bonds7

About (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107821920) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
PubChem CID107821920
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSc1ccc(F)cc1F)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H13F2NO4S/c13-7-1-2-10(8(14)5-7)20-6-11(17)15-9(3-4-16)12(18)19/h1-2,5,9,16H,3-4,6H2,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyIEEPLRGYFYUGMQ-VIFPVBQESA-N
XLogP1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
(2R)-4-amino-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107821124
(2R)-2-[[2-(2,4-difluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107823047
2-(2,4-difluorophenyl)sulfanyl-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103850779
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919914
(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822998
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61152911
2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43241590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid (CID 107821920) is (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid is O=C(CSc1ccc(F)cc1F)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is IEEPLRGYFYUGMQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-7-1-2-10(8(14)5-7)20-6-11(17)15-9(3-4-16)12(18)19/h1-2,5,9,16H,3-4,6H2,(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 305.30 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107821920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).