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

C12H15FN2O4 — CID 61229882

IUPAC2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(NCc1ccc(F)cc1)NC(CCO)C(=O)O
InChIInChI=1S/C12H15FN2O4/c13-9-3-1-8(2-4-9)7-14-12(19)15-10(5-6-16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)
InChIKeyBKZSNBRJUQZZPC-UHFFFAOYSA-N
MW270.26 g/mol
LogP0.46
Rot. Bonds6

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

2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid (PubChem CID 61229882) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
PubChem CID61229882
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(NCc1ccc(F)cc1)NC(CCO)C(=O)O
InChIInChI=1S/C12H15FN2O4/c13-9-3-1-8(2-4-9)7-14-12(19)15-10(5-6-16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)
InChIKeyBKZSNBRJUQZZPC-UHFFFAOYSA-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

(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
1-[(4-fluorophenyl)methyl]-3-(1-hydroxy-4,4-dimethylpentan-3-yl)urea
CID 47815623
4-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61229303
(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid
CID 135163234
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
N-[(4-fluorophenyl)methyl]-4-hydroxy-2-(2-phenylethylamino)butanamide
CID 10019539
3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid
CID 119228249
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
(2R)-2-[(2-ethylphenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828101
(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 107828406

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid (CID 61229882) is 2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid is O=C(NCc1ccc(F)cc1)NC(CCO)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is BKZSNBRJUQZZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c13-9-3-1-8(2-4-9)7-14-12(19)15-10(5-6-16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid?
2-[(4-fluorophenyl)methylcarbamoylamino]-4-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 2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61229882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).