3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid

C20H32N2O3 — CID 68940533

IUPAC3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid
SMILESCCC(C)C(N)C(=O)N(CC(CC(=O)O)CC(C)C)c1ccccc1
InChIInChI=1S/C20H32N2O3/c1-5-15(4)19(21)20(25)22(17-9-7-6-8-10-17)13-16(11-14(2)3)12-18(23)24/h6-10,14-16,19H,5,11-13,21H2,1-4H3,(H,23,24)
InChIKeyULLDOBSTXPKYAU-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.53
Rot. Bonds10

About 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid

3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid (PubChem CID 68940533) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid
PubChem CID68940533
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid
SMILESCCC(C)C(N)C(=O)N(CC(CC(=O)O)CC(C)C)c1ccccc1
InChIInChI=1S/C20H32N2O3/c1-5-15(4)19(21)20(25)22(17-9-7-6-8-10-17)13-16(11-14(2)3)12-18(23)24/h6-10,14-16,19H,5,11-13,21H2,1-4H3,(H,23,24)
InChIKeyULLDOBSTXPKYAU-UHFFFAOYSA-N
XLogP3.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic 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-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid (CID 68940533) is 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid is CCC(C)C(N)C(=O)N(CC(CC(=O)O)CC(C)C)c1ccccc1.
What is the InChIKey of 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid?
The InChIKey is ULLDOBSTXPKYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-5-15(4)19(21)20(25)22(17-9-7-6-8-10-17)13-16(11-14(2)3)12-18(23)24/h6-10,14-16,19H,5,11-13,21H2,1-4H3,(H,23,24).
What are the key properties of 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid?
3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid has a molecular weight of 348.49 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 68940533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).