3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid

C15H21FN2O3 — CID 62853029

IUPAC3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O3/c1-4-18(9-10(2)14(19)20)15(21)17-11(3)12-5-7-13(16)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyRKSXMQPEKNIDQU-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.64
Rot. Bonds6

About 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62853029) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID62853029
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O3/c1-4-18(9-10(2)14(19)20)15(21)17-11(3)12-5-7-13(16)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyRKSXMQPEKNIDQU-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

3-[ethyl-[1-(4-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851777
3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853388
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603501
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086
3-[ethyl(1-phenylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62854117
1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea
CID 119061413
1-ethyl-1-(2-hydroxyethyl)-3-[1-(4-phenylphenyl)ethyl]urea
CID 110894923
1,1-diethyl-3-[1-(4-methoxyphenyl)ethyl]urea
CID 115598127
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
3-[ethyl-[(3-fluoro-5-methylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 79050237
(2R)-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 80755966

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid (CID 62853029) is 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is RKSXMQPEKNIDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-18(9-10(2)14(19)20)15(21)17-11(3)12-5-7-13(16)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic 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 3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62853029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).