3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid

C19H31FN2O2 — CID 122586303

IUPAC3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(N)c(N(CC(C)C)CC(C)C)c(F)c1
InChIInChI=1S/C19H31FN2O2/c1-6-14(9-18(23)24)15-7-16(20)19(17(21)8-15)22(10-12(2)3)11-13(4)5/h7-8,12-14H,6,9-11,21H2,1-5H3,(H,23,24)
InChIKeyRJJQCPWKSJQEGA-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.49
Rot. Bonds9

About 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid

3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid (PubChem CID 122586303) has the molecular formula C19H31FN2O2 and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid
PubChem CID122586303
Molecular FormulaC19H31FN2O2
Molecular Weight338.47 g/mol
Exact Mass338.24
IUPAC Name3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(N)c(N(CC(C)C)CC(C)C)c(F)c1
InChIInChI=1S/C19H31FN2O2/c1-6-14(9-18(23)24)15-7-16(20)19(17(21)8-15)22(10-12(2)3)11-13(4)5/h7-8,12-14H,6,9-11,21H2,1-5H3,(H,23,24)
InChIKeyRJJQCPWKSJQEGA-UHFFFAOYSA-N
XLogP4.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid?
The IUPAC name of 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid (CID 122586303) is 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid.
What is the SMILES notation for 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid?
The canonical SMILES for 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid is CCC(CC(=O)O)c1cc(N)c(N(CC(C)C)CC(C)C)c(F)c1.
What is the InChIKey of 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid?
The InChIKey is RJJQCPWKSJQEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN2O2/c1-6-14(9-18(23)24)15-7-16(20)19(17(21)8-15)22(10-12(2)3)11-13(4)5/h7-8,12-14H,6,9-11,21H2,1-5H3,(H,23,24).
What are the key properties of 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid?
3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid has a molecular weight of 338.47 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]pentanoic acid is sourced from PubChem (CID 122586303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).