4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

C13H15FN2O4 — CID 28822106

IUPAC4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(F)c1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C13H15FN2O4/c1-16(8-9-3-2-4-10(14)7-9)13(20)15-11(17)5-6-12(18)19/h2-4,7H,5-6,8H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyBCWRWGCIFXKEAG-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.36
Rot. Bonds5

About 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 28822106) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID28822106
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(F)c1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C13H15FN2O4/c1-16(8-9-3-2-4-10(14)7-9)13(20)15-11(17)5-6-12(18)19/h2-4,7H,5-6,8H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyBCWRWGCIFXKEAG-UHFFFAOYSA-N
XLogP1.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-Fluorobenzyl)amino]-4-oxobutanoic acid
CID 3463041
N-Benzyl-succinamic acid
CID 693076
2-(1-Benzyl-2,5-dioxoimidazolidin-4-yl)acetic acid
CID 23510008
1-[(4-Fluorophenyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 28513054
3-(4-Methylbenzylcarbamoyl)propanoic acid
CID 756893
2-(3-Benzyl-2,5-dioxoimidazolidin-4-yl)acetic acid
CID 16394960
2-(3-Benzyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 28690502
(S)-2-(1-benzyl-2,5-dioxoimidazolidin-4-yl)acetic acid
CID 75488650
4-[(2-Fluorophenyl)methylamino]-4-oxobutanoic acid
CID 9151134
4-(Benzylamino)-3,3-difluoro-4-oxobutanoic acid
CID 11736655
4-[(3,4-Difluorophenyl)methylamino]-4-oxobutanoic acid
CID 54966200
4-[(2,3-Difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid
CID 68411382

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 28822106) is 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is CN(Cc1cccc(F)c1)C(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is BCWRWGCIFXKEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-16(8-9-3-2-4-10(14)7-9)13(20)15-11(17)5-6-12(18)19/h2-4,7H,5-6,8H2,1H3,(H,18,19)(H,15,17,20).
What are the key properties of 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 282.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 28822106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).