(2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid

C22H30N2O4 — CID 131983922

IUPAC(2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid
SMILESCOc1ccccc1CCc1ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)c1
InChIInChI=1S/C22H30N2O4/c1-15(2)12-20(23)22(27,21(25)26)14-18-13-16(10-11-24-18)8-9-17-6-4-5-7-19(17)28-3/h4-7,10-11,13,15,20,27H,8-9,12,14,23H2,1-3H3,(H,25,26)/t20-,22+/m0/s1
InChIKeyMOEGAXQVPPUWLQ-RBBKRZOGSA-N
MW386.49 g/mol
LogP2.61
Rot. Bonds10

About (2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid

(2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid (PubChem CID 131983922) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid
PubChem CID131983922
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid
SMILESCOc1ccccc1CCc1ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)c1
InChIInChI=1S/C22H30N2O4/c1-15(2)12-20(23)22(27,21(25)26)14-18-13-16(10-11-24-18)8-9-17-6-4-5-7-19(17)28-3/h4-7,10-11,13,15,20,27H,8-9,12,14,23H2,1-3H3,(H,25,26)/t20-,22+/m0/s1
InChIKeyMOEGAXQVPPUWLQ-RBBKRZOGSA-N
XLogP2.61
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid (CID 131983922) is (2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid is COc1ccccc1CCc1ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)c1.
What is the InChIKey of (2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid?
The InChIKey is MOEGAXQVPPUWLQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-15(2)12-20(23)22(27,21(25)26)14-18-13-16(10-11-24-18)8-9-17-6-4-5-7-19(17)28-3/h4-7,10-11,13,15,20,27H,8-9,12,14,23H2,1-3H3,(H,25,26)/t20-,22+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid?
(2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid has a molecular weight of 386.49 g/mol, XLogP of 2.61, 10 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-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 131983922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).