(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid

C12H13FN2O5 — CID 81282859

IUPAC(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
SMILESCOc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1F
InChIInChI=1S/C12H13FN2O5/c1-20-9-4-6(2-3-7(9)13)11(17)15-8(12(18)19)5-10(14)16/h2-4,8H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyLKVHXASXGBEBIV-QMMMGPOBSA-N
MW284.24 g/mol
LogP-0.11
Rot. Bonds6

About (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid (PubChem CID 81282859) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
PubChem CID81282859
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
SMILESCOc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1F
InChIInChI=1S/C12H13FN2O5/c1-20-9-4-6(2-3-7(9)13)11(17)15-8(12(18)19)5-10(14)16/h2-4,8H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyLKVHXASXGBEBIV-QMMMGPOBSA-N
XLogP-0.11
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81287847
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906100
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 107998151
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356
4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
CID 108799677
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide
CID 81284566
N-(2-amino-1-phenylethyl)-4-fluoro-3-methoxybenzamide
CID 81289414

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid (CID 81282859) is (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid is COc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1F.
What is the InChIKey of (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is LKVHXASXGBEBIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-20-9-4-6(2-3-7(9)13)11(17)15-8(12(18)19)5-10(14)16/h2-4,8H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 284.24 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 81282859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).