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

C13H14FNO6 — CID 81287847

IUPAC(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(F)c(OC)c1)C(=O)O
InChIInChI=1S/C13H14FNO6/c1-20-10-5-7(3-4-8(10)14)12(17)15-9(13(18)19)6-11(16)21-2/h3-5,9H,6H2,1-2H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyUMAVRNGGEGRPEP-VIFPVBQESA-N
MW299.25 g/mol
LogP0.58
Rot. Bonds6

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

(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 81287847) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID81287847
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(F)c(OC)c1)C(=O)O
InChIInChI=1S/C13H14FNO6/c1-20-10-5-7(3-4-8(10)14)12(17)15-9(13(18)19)6-11(16)21-2/h3-5,9H,6H2,1-2H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyUMAVRNGGEGRPEP-VIFPVBQESA-N
XLogP0.58
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 81282859
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906100
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide
CID 81284566
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356
(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307164
4-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzamide
CID 103945331
3-[(4-fluoro-3-methoxybenzoyl)amino]-2-methoxypropanoic acid
CID 106108177
N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 114307617
(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
CID 100914230
N-(2-amino-1-phenylethyl)-4-fluoro-3-methoxybenzamide
CID 81289414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid (CID 81287847) is (2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)c1ccc(F)c(OC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is UMAVRNGGEGRPEP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14FNO6/c1-20-10-5-7(3-4-8(10)14)12(17)15-9(13(18)19)6-11(16)21-2/h3-5,9H,6H2,1-2H3,(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 299.25 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 81287847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).