(2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid

C20H31FN2O4 — CID 130185009

IUPAC(2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)(C)F)c2)CC1
InChIInChI=1S/C20H31FN2O4/c1-13-4-6-15(7-5-13)27-16-8-9-23-14(10-16)11-20(26,18(24)25)17(22)12-19(2,3)21/h8-10,13,15,17,26H,4-7,11-12,22H2,1-3H3,(H,24,25)/t13?,15?,17-,20+/m0/s1
InChIKeyIHEBYTPRRLIKIC-BOTMVUQESA-N
MW382.48 g/mol
LogP2.86
Rot. Bonds8

About (2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid

(2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid (PubChem CID 130185009) has the molecular formula C20H31FN2O4 and a molecular weight of 382.48 g/mol. Its IUPAC name is (2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
PubChem CID130185009
Molecular FormulaC20H31FN2O4
Molecular Weight382.48 g/mol
Exact Mass382.23
IUPAC Name(2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)(C)F)c2)CC1
InChIInChI=1S/C20H31FN2O4/c1-13-4-6-15(7-5-13)27-16-8-9-23-14(10-16)11-20(26,18(24)25)17(22)12-19(2,3)21/h8-10,13,15,17,26H,4-7,11-12,22H2,1-3H3,(H,24,25)/t13?,15?,17-,20+/m0/s1
InChIKeyIHEBYTPRRLIKIC-BOTMVUQESA-N
XLogP2.86
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic 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-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
The IUPAC name of (2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid (CID 130185009) is (2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid is CC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)(C)F)c2)CC1.
What is the InChIKey of (2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
The InChIKey is IHEBYTPRRLIKIC-BOTMVUQESA-N. The full InChI is InChI=1S/C20H31FN2O4/c1-13-4-6-15(7-5-13)27-16-8-9-23-14(10-16)11-20(26,18(24)25)17(22)12-19(2,3)21/h8-10,13,15,17,26H,4-7,11-12,22H2,1-3H3,(H,24,25)/t13?,15?,17-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid?
(2R,3S)-3-amino-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid has a molecular weight of 382.48 g/mol, XLogP of 2.86, 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-5-fluoro-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid is sourced from PubChem (CID 130185009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).