(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid

C12H14FNO4S — CID 61152189

IUPAC(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
SMILESO=C(CCSc1ccccc1F)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H14FNO4S/c13-8-3-1-2-4-10(8)19-6-5-11(16)14-9(7-15)12(17)18/h1-4,9,15H,5-7H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyNDSWSRNAQFSCOO-VIFPVBQESA-N
MW287.31 g/mol
LogP0.87
Rot. Bonds7

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

(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid (PubChem CID 61152189) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
PubChem CID61152189
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
SMILESO=C(CCSc1ccccc1F)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H14FNO4S/c13-8-3-1-2-4-10(8)19-6-5-11(16)14-9(7-15)12(17)18/h1-4,9,15H,5-7H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyNDSWSRNAQFSCOO-VIFPVBQESA-N
XLogP0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61152911
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
CID 43469420
3-(2-fluorophenyl)sulfanyl-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 110935609
3-(2-fluorophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 93041484
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 43417674
methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
CID 43408320
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid
CID 63930983
2-(2-fluorophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid (CID 61152189) is (2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid is O=C(CCSc1ccccc1F)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid?
The InChIKey is NDSWSRNAQFSCOO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FNO4S/c13-8-3-1-2-4-10(8)19-6-5-11(16)14-9(7-15)12(17)18/h1-4,9,15H,5-7H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid?
(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid has a molecular weight of 287.31 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61152189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).