(2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid

C14H19FN2O4 — CID 107840525

IUPAC(2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid
SMILESCc1ccc(C(C)NC(=O)NCC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C14H19FN2O4/c1-8-3-4-10(7-11(8)15)9(2)17-14(21)16-6-5-12(18)13(19)20/h3-4,7,9,12,18H,5-6H2,1-2H3,(H,19,20)(H2,16,17,21)/t9?,12-/m0/s1
InChIKeyXFXAICOQTFBRHO-ACGXKRRESA-N
MW298.31 g/mol
LogP1.33
Rot. Bonds6

About (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107840525) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid
PubChem CID107840525
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid
SMILESCc1ccc(C(C)NC(=O)NCC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C14H19FN2O4/c1-8-3-4-10(7-11(8)15)9(2)17-14(21)16-6-5-12(18)13(19)20/h3-4,7,9,12,18H,5-6H2,1-2H3,(H,19,20)(H2,16,17,21)/t9?,12-/m0/s1
InChIKeyXFXAICOQTFBRHO-ACGXKRRESA-N
XLogP1.33
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid (CID 107840525) is (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid is Cc1ccc(C(C)NC(=O)NCC[C@H](O)C(=O)O)cc1F.
What is the InChIKey of (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is XFXAICOQTFBRHO-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-8-3-4-10(7-11(8)15)9(2)17-14(21)16-6-5-12(18)13(19)20/h3-4,7,9,12,18H,5-6H2,1-2H3,(H,19,20)(H2,16,17,21)/t9?,12-/m0/s1.
What are the key properties of (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 298.31 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107840525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).