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

C12H18N2O2 — CID 122656299

IUPAC(3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid
SMILESCCC(C)[C@H](CC(=O)O)Nc1ccccn1
InChIInChI=1S/C12H18N2O2/c1-3-9(2)10(8-12(15)16)14-11-6-4-5-7-13-11/h4-7,9-10H,3,8H2,1-2H3,(H,13,14)(H,15,16)/t9?,10-/m0/s1
InChIKeyQVQFJHYJEUKWIE-AXDSSHIGSA-N
MW222.29 g/mol
LogP2.38
Rot. Bonds6

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

(3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid (PubChem CID 122656299) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name(3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid
PubChem CID122656299
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid
SMILESCCC(C)[C@H](CC(=O)O)Nc1ccccn1
InChIInChI=1S/C12H18N2O2/c1-3-9(2)10(8-12(15)16)14-11-6-4-5-7-13-11/h4-7,9-10H,3,8H2,1-2H3,(H,13,14)(H,15,16)/t9?,10-/m0/s1
InChIKeyQVQFJHYJEUKWIE-AXDSSHIGSA-N
XLogP2.38
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid?
The IUPAC name of (3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid (CID 122656299) is (3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid.
What is the SMILES notation for (3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid?
The canonical SMILES for (3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid is CCC(C)[C@H](CC(=O)O)Nc1ccccn1.
What is the InChIKey of (3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid?
The InChIKey is QVQFJHYJEUKWIE-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-9(2)10(8-12(15)16)14-11-6-4-5-7-13-11/h4-7,9-10H,3,8H2,1-2H3,(H,13,14)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid?
(3S)-4-methyl-3-(pyridin-2-ylamino)hexanoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.38, 6 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)hexanoic acid is sourced from PubChem (CID 122656299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).