(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid

C11H12FN3O4 — CID 30045195

IUPAC(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H12FN3O4/c12-6-1-3-7(4-2-6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeySLQUNMDYKZXOSV-QMMMGPOBSA-N
MW269.23 g/mol
LogP0.28
Rot. Bonds5

About (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 30045195) has the molecular formula C11H12FN3O4 and a molecular weight of 269.23 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID30045195
Molecular FormulaC11H12FN3O4
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H12FN3O4/c12-6-1-3-7(4-2-6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeySLQUNMDYKZXOSV-QMMMGPOBSA-N
XLogP0.28
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082
4-amino-2-[(6-methoxy-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
CID 61188024
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230
1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea
CID 61124797
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82801965
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid (CID 30045195) is (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is SLQUNMDYKZXOSV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12FN3O4/c12-6-1-3-7(4-2-6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 269.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 30045195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).