5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid

C15H21FN2O3 — CID 104686420

IUPAC5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)NC(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-10(14(19)20)5-4-8-17-15(21)18-11(2)12-6-3-7-13(16)9-12/h3,6-7,9-11H,4-5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDVKXQGPUTWJIBS-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.69
Rot. Bonds7

About 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid

5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid (PubChem CID 104686420) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
PubChem CID104686420
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)NC(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-10(14(19)20)5-4-8-17-15(21)18-11(2)12-6-3-7-13(16)9-12/h3,6-7,9-11H,4-5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDVKXQGPUTWJIBS-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 104686435
5-[1-(2-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686419
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566523
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 78972642
5-[1-(3-fluorophenyl)ethylcarbamoylamino]hexanoic acid
CID 82846759
1-[2-(3-fluorophenyl)ethyl]-3-(1-phenylethyl)urea
CID 108901143
1-[1-(3-fluorophenyl)ethyl]-3-propan-2-ylurea
CID 47015065
2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
CID 104686244
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686189
2-methyl-5-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]pentanoic acid
CID 104686399

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid (CID 104686420) is 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid is CC(CCCNC(=O)NC(C)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid?
The InChIKey is DVKXQGPUTWJIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10(14(19)20)5-4-8-17-15(21)18-11(2)12-6-3-7-13(16)9-12/h3,6-7,9-11H,4-5,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid?
5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).