(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid

C12H14FNO4 — CID 129414819

IUPAC(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1cc(F)ccc1OC)C(=O)O
InChIInChI=1S/C12H14FNO4/c1-3-9(12(16)17)14-11(15)8-6-7(13)4-5-10(8)18-2/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyVDKWEHMLWKNCRT-VIFPVBQESA-N
MW255.24 g/mol
LogP1.43
Rot. Bonds5

About (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid

(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid (PubChem CID 129414819) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid
PubChem CID129414819
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1cc(F)ccc1OC)C(=O)O
InChIInChI=1S/C12H14FNO4/c1-3-9(12(16)17)14-11(15)8-6-7(13)4-5-10(8)18-2/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyVDKWEHMLWKNCRT-VIFPVBQESA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120977642
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
2-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43387212
2-[(2,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 43357821
2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]butanoic acid
CID 43388197
methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate
CID 116923588
N-(2-aminoethyl)-5-fluoro-2-methoxybenzamide
CID 119385341
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane
CID 70081633
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid (CID 129414819) is (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid is CC[C@H](NC(=O)c1cc(F)ccc1OC)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid?
The InChIKey is VDKWEHMLWKNCRT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FNO4/c1-3-9(12(16)17)14-11(15)8-6-7(13)4-5-10(8)18-2/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid?
(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 129414819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).