2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid

C15H21FN2O3 — CID 65222142

IUPAC2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCCN(C(=O)NCC(C(=O)O)C(C)C)c1ccccc1F
InChIInChI=1S/C15H21FN2O3/c1-4-18(13-8-6-5-7-12(13)16)15(21)17-9-11(10(2)3)14(19)20/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyXMCIEZBONRJCPD-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.72
Rot. Bonds6

About 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid

2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65222142) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65222142
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCCN(C(=O)NCC(C(=O)O)C(C)C)c1ccccc1F
InChIInChI=1S/C15H21FN2O3/c1-4-18(13-8-6-5-7-12(13)16)15(21)17-9-11(10(2)3)14(19)20/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyXMCIEZBONRJCPD-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[ethyl-(2-fluorophenyl)carbamoyl]amino]-2-methylbutanoic acid
CID 80541846
2-[[[ethyl-(4-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65222194
3-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-ethyl-1-(2-fluorophenyl)urea
CID 100657823
ethyl-(2-fluorophenyl)carbamic acid
CID 57376109
5-[[ethyl-(2-fluorophenyl)carbamoyl]amino]hexanoic acid
CID 82847956
3-[[ethyl(phenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62670102
3-[ethyl-[ethyl-(2-fluorophenyl)carbamoyl]amino]butanoic acid
CID 62827357
2-(tert-butylamino)-N-ethyl-N-(2-fluorophenyl)acetamide
CID 112727460
N-ethyl-N-(2-fluorophenyl)-4-hydroxypentanamide
CID 79192047
1-(3-aminopropyl)-3-ethyl-1-(2-fluorophenyl)urea
CID 43164865
5-(N-ethyl-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 62934429
4-amino-N-ethyl-N-(2-fluorophenyl)-3-methylbutanamide
CID 81087068

Frequently Asked Questions

What is the IUPAC name of 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid (CID 65222142) is 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid is CCN(C(=O)NCC(C(=O)O)C(C)C)c1ccccc1F.
What is the InChIKey of 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is XMCIEZBONRJCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-18(13-8-6-5-7-12(13)16)15(21)17-9-11(10(2)3)14(19)20/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid?
2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[ethyl-(2-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65222142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).