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

C12H14FN3O4 — CID 63715060

IUPAC(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14FN3O4/c13-8-3-1-7(2-4-8)6-15-12(20)16-9(11(18)19)5-10(14)17/h1-4,9H,5-6H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t9-/m0/s1
InChIKeySTSPATLYXPBMHW-VIFPVBQESA-N
MW283.26 g/mol
LogP-0.05
Rot. Bonds6

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

(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 63715060) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID63715060
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14FN3O4/c13-8-3-1-7(2-4-8)6-15-12(20)16-9(11(18)19)5-10(14)17/h1-4,9H,5-6H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t9-/m0/s1
InChIKeySTSPATLYXPBMHW-VIFPVBQESA-N
XLogP-0.05
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
(2R)-4-amino-2-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107826029
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717193
2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 61229882
(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827847
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 103997783
(2R)-4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 114005867

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 63715060) is (2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is STSPATLYXPBMHW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FN3O4/c13-8-3-1-7(2-4-8)6-15-12(20)16-9(11(18)19)5-10(14)17/h1-4,9H,5-6H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 283.26 g/mol, XLogP of -0.05, 6 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)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63715060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).