2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid

C15H21FN2O3 — CID 65226301

IUPAC2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)C(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-4-11(14(19)20)9-17-15(21)18(3)10(2)12-7-5-6-8-13(12)16/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyUUIMMWCJYJAQKC-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.64
Rot. Bonds6

About 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid

2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid (PubChem CID 65226301) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid
PubChem CID65226301
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)C(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-4-11(14(19)20)9-17-15(21)18(3)10(2)12-7-5-6-8-13(12)16/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyUUIMMWCJYJAQKC-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 62985653
2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984247
2-[[[methyl(phenyl)carbamoyl]amino]methyl]butanoic acid
CID 65218183
1-[1-(2-fluorophenyl)ethyl]-1-methyl-3-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea
CID 71920093
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 65223613
(2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 107839811
2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221688
N-[1-(2-fluorophenyl)ethyl]-N-methyl-2-(methylamino)acetamide
CID 60939648
(2S)-2-amino-N-[1-(2-fluorophenyl)ethyl]-N,3-dimethylpentanamide
CID 61172862
N-[1-(2-fluorophenyl)ethyl]-4-hydroxy-N-methylpentanamide
CID 79200476
N,N-diethyl-3-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]benzamide
CID 87009194
3,5-dibromo-N-[1-(2-fluorophenyl)ethyl]-N-methylbenzamide
CID 107980294

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid (CID 65226301) is 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid is CCC(CNC(=O)N(C)C(C)c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid?
The InChIKey is UUIMMWCJYJAQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-11(14(19)20)9-17-15(21)18(3)10(2)12-7-5-6-8-13(12)16/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid?
2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65226301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).