(2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid

C20H30N2O4 — CID 118549619

IUPAC(2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CC3CCC2C3)ccn1)C(=O)O
InChIInChI=1S/C20H30N2O4/c1-12(2)7-18(21)20(25,19(23)24)11-15-10-16(5-6-22-15)26-17-9-13-3-4-14(17)8-13/h5-6,10,12-14,17-18,25H,3-4,7-9,11,21H2,1-2H3,(H,23,24)/t13?,14?,17?,18-,20+/m0/s1
InChIKeyIJZMAUGVQAHPHH-XSCIWRGYSA-N
MW362.47 g/mol
LogP2.38
Rot. Bonds8

About (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid

(2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (PubChem CID 118549619) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
PubChem CID118549619
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CC3CCC2C3)ccn1)C(=O)O
InChIInChI=1S/C20H30N2O4/c1-12(2)7-18(21)20(25,19(23)24)11-15-10-16(5-6-22-15)26-17-9-13-3-4-14(17)8-13/h5-6,10,12-14,17-18,25H,3-4,7-9,11,21H2,1-2H3,(H,23,24)/t13?,14?,17?,18-,20+/m0/s1
InChIKeyIJZMAUGVQAHPHH-XSCIWRGYSA-N
XLogP2.38
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-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 (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (CID 118549619) is (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is CC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CC3CCC2C3)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The InChIKey is IJZMAUGVQAHPHH-XSCIWRGYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-12(2)7-18(21)20(25,19(23)24)11-15-10-16(5-6-22-15)26-17-9-13-3-4-14(17)8-13/h5-6,10,12-14,17-18,25H,3-4,7-9,11,21H2,1-2H3,(H,23,24)/t13?,14?,17?,18-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
(2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[[4-(2-bicyclo[2.2.1]heptanyloxy)-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 118549619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).