(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid

C11H12FNO4S — CID 61152911

IUPAC(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CSc1ccccc1F)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H12FNO4S/c12-7-3-1-2-4-9(7)18-6-10(15)13-8(5-14)11(16)17/h1-4,8,14H,5-6H2,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyGFMMEGNPGHPWOH-QMMMGPOBSA-N
MW273.28 g/mol
LogP0.48
Rot. Bonds6

About (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid (PubChem CID 61152911) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
PubChem CID61152911
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CSc1ccccc1F)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H12FNO4S/c12-7-3-1-2-4-9(7)18-6-10(15)13-8(5-14)11(16)17/h1-4,8,14H,5-6H2,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyGFMMEGNPGHPWOH-QMMMGPOBSA-N
XLogP0.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
CID 61152189
2-(2-fluorophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944451
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
CID 43469420
(2S)-2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 61153204
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
2-(2-fluorophenyl)sulfanyl-N-(1-hydroxypentan-3-yl)acetamide
CID 115767175
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80538451
(2R)-4-amino-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107821124
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
(2S)-2-[(2-anilinoacetyl)amino]-3-hydroxypropanoic acid
CID 61161925
N'-[2-(2-fluorophenyl)sulfanylacetyl]-2,2-diphenylacetohydrazide
CID 9418013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid (CID 61152911) is (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid is O=C(CSc1ccccc1F)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is GFMMEGNPGHPWOH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-7-3-1-2-4-9(7)18-6-10(15)13-8(5-14)11(16)17/h1-4,8,14H,5-6H2,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 273.28 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61152911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).