(3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid

C11H16N2O2 — CID 118493091

IUPAC(3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid
SMILESCC(C)[C@H](CC(=O)O)Nc1ccccn1
InChIInChI=1S/C11H16N2O2/c1-8(2)9(7-11(14)15)13-10-5-3-4-6-12-10/h3-6,8-9H,7H2,1-2H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyNUDUXGIFFRPJNU-VIFPVBQESA-N
MW208.26 g/mol
LogP1.99
Rot. Bonds5

About (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid

(3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid (PubChem CID 118493091) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid
PubChem CID118493091
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid
SMILESCC(C)[C@H](CC(=O)O)Nc1ccccn1
InChIInChI=1S/C11H16N2O2/c1-8(2)9(7-11(14)15)13-10-5-3-4-6-12-10/h3-6,8-9H,7H2,1-2H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyNUDUXGIFFRPJNU-VIFPVBQESA-N
XLogP1.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-4-methyl-3-(pyridin-2-ylamino)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 (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid?
The IUPAC name of (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid (CID 118493091) is (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid.
What is the SMILES notation for (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid?
The canonical SMILES for (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid is CC(C)[C@H](CC(=O)O)Nc1ccccn1.
What is the InChIKey of (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid?
The InChIKey is NUDUXGIFFRPJNU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(2)9(7-11(14)15)13-10-5-3-4-6-12-10/h3-6,8-9H,7H2,1-2H3,(H,12,13)(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid?
(3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-(pyridin-2-ylamino)pentanoic acid is sourced from PubChem (CID 118493091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).