4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid

C14H19FN2O3 — CID 80541846

IUPAC4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid
SMILESCCN(C(=O)NCCC(C)C(=O)O)c1ccccc1F
InChIInChI=1S/C14H19FN2O3/c1-3-17(12-7-5-4-6-11(12)15)14(20)16-9-8-10(2)13(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyAKYYZEZRKFOBFH-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.47
Rot. Bonds6

About 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid

4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid (PubChem CID 80541846) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid
PubChem CID80541846
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid
SMILESCCN(C(=O)NCCC(C)C(=O)O)c1ccccc1F
InChIInChI=1S/C14H19FN2O3/c1-3-17(12-7-5-4-6-11(12)15)14(20)16-9-8-10(2)13(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyAKYYZEZRKFOBFH-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65222142
5-[[ethyl-(2-fluorophenyl)carbamoyl]amino]hexanoic acid
CID 82847956
3-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-ethyl-1-(2-fluorophenyl)urea
CID 100657823
ethyl-(2-fluorophenyl)carbamic acid
CID 57376109
3-[[ethyl(phenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62670102
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80538451
N-ethyl-N-(2-fluorophenyl)-4-hydroxypentanamide
CID 79192047
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
3-[ethyl-[ethyl-(2-fluorophenyl)carbamoyl]amino]butanoic acid
CID 62827357

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid (CID 80541846) is 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid is CCN(C(=O)NCCC(C)C(=O)O)c1ccccc1F.
What is the InChIKey of 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid?
The InChIKey is AKYYZEZRKFOBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-3-17(12-7-5-4-6-11(12)15)14(20)16-9-8-10(2)13(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid?
4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80541846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).