(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid

C14H19FN2O4 — CID 107839824

IUPAC(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
SMILESCC(Cc1ccc(F)cc1)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-9(8-10-2-4-11(15)5-3-10)17-14(21)16-7-6-12(18)13(19)20/h2-5,9,12,18H,6-8H2,1H3,(H,19,20)(H2,16,17,21)/t9?,12-/m0/s1
InChIKeyCHMRBJWMNCKRPE-ACGXKRRESA-N
MW298.31 g/mol
LogP0.89
Rot. Bonds7

About (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107839824) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
PubChem CID107839824
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
SMILESCC(Cc1ccc(F)cc1)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-9(8-10-2-4-11(15)5-3-10)17-14(21)16-7-6-12(18)13(19)20/h2-5,9,12,18H,6-8H2,1H3,(H,19,20)(H2,16,17,21)/t9?,12-/m0/s1
InChIKeyCHMRBJWMNCKRPE-ACGXKRRESA-N
XLogP0.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839823
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978
(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838142
2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
CID 62997070
(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840169
2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840168
(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 114006677
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007752
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
CID 107834626
(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 107840286
(2S)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 63009308

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid (CID 107839824) is (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid is CC(Cc1ccc(F)cc1)NC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is CHMRBJWMNCKRPE-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-9(8-10-2-4-11(15)5-3-10)17-14(21)16-7-6-12(18)13(19)20/h2-5,9,12,18H,6-8H2,1H3,(H,19,20)(H2,16,17,21)/t9?,12-/m0/s1.
What are the key properties of (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 298.31 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).