(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid

C12H15FN2O4 — CID 107838142

IUPAC(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCc1ccc(F)cc1
InChIInChI=1S/C12H15FN2O4/c13-9-3-1-8(2-4-9)7-15-12(19)14-6-5-10(16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyFMWLFVQKPCXFDF-JTQLQIEISA-N
MW270.26 g/mol
LogP0.46
Rot. Bonds6

About (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107838142) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
PubChem CID107838142
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)NCc1ccc(F)cc1
InChIInChI=1S/C12H15FN2O4/c13-9-3-1-8(2-4-9)7-15-12(19)14-6-5-10(16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyFMWLFVQKPCXFDF-JTQLQIEISA-N
XLogP0.46
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838243
1-[(4-fluorophenyl)methyl]-3-[(3R)-3-hydroxy-3-phenylpropyl]urea
CID 97038671
4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839612
(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839613
(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839824
4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839823
(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107840511
(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 114006677
(2S)-4-(furan-3-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841245
4-(furan-3-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841243
(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
CID 107834626
1-[(4-fluorophenyl)methyl]-3-[(3R)-3-(furan-3-yl)-3-hydroxypropyl]urea
CID 97106407

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid (CID 107838142) is (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid is O=C(NCC[C@H](O)C(=O)O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is FMWLFVQKPCXFDF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15FN2O4/c13-9-3-1-8(2-4-9)7-15-12(19)14-6-5-10(16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 270.26 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107838142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).