2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid

C14H17FN2O5 — CID 120702531

IUPAC2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1ccc(F)c(NC(C)=O)c1)C(=O)O
InChIInChI=1S/C14H17FN2O5/c1-8(18)16-12-7-9(3-4-10(12)15)13(19)17-11(14(20)21)5-6-22-2/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyVLCYPGZHWDZDFG-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.00
Rot. Bonds7

About 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid

2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid (PubChem CID 120702531) has the molecular formula C14H17FN2O5 and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid
PubChem CID120702531
Molecular FormulaC14H17FN2O5
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1ccc(F)c(NC(C)=O)c1)C(=O)O
InChIInChI=1S/C14H17FN2O5/c1-8(18)16-12-7-9(3-4-10(12)15)13(19)17-11(14(20)21)5-6-22-2/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyVLCYPGZHWDZDFG-UHFFFAOYSA-N
XLogP1.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-[(4-fluoro-3-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076583
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
3-acetamido-4-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 110903075
2-[(2-fluoropyridine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 114036636
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702980
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084402
2-(1H-indole-6-carbonylamino)-4-methoxybutanoic acid
CID 63749129
2-[(5-fluoropyridine-3-carbonyl)amino]-4-methoxybutanoic acid
CID 104785549

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid (CID 120702531) is 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1ccc(F)c(NC(C)=O)c1)C(=O)O.
What is the InChIKey of 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid?
The InChIKey is VLCYPGZHWDZDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O5/c1-8(18)16-12-7-9(3-4-10(12)15)13(19)17-11(14(20)21)5-6-22-2/h3-4,7,11H,5-6H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid?
2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid has a molecular weight of 312.30 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).