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

C20H25ClN2O4 — CID 126762840

IUPAC(2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OCc2ccccc2Cl)ccn1)C(=O)O
InChIInChI=1S/C20H25ClN2O4/c1-13(2)9-18(22)20(26,19(24)25)11-15-10-16(7-8-23-15)27-12-14-5-3-4-6-17(14)21/h3-8,10,13,18,26H,9,11-12,22H2,1-2H3,(H,24,25)/t18-,20+/m0/s1
InChIKeyPSKNGAKMLBRUHY-AZUAARDMSA-N
MW392.88 g/mol
LogP3.05
Rot. Bonds9

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

(2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (PubChem CID 126762840) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
PubChem CID126762840
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name(2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OCc2ccccc2Cl)ccn1)C(=O)O
InChIInChI=1S/C20H25ClN2O4/c1-13(2)9-18(22)20(26,19(24)25)11-15-10-16(7-8-23-15)27-12-14-5-3-4-6-17(14)21/h3-8,10,13,18,26H,9,11-12,22H2,1-2H3,(H,24,25)/t18-,20+/m0/s1
InChIKeyPSKNGAKMLBRUHY-AZUAARDMSA-N
XLogP3.05
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.05
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-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (CID 126762840) is (2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is CC(C)C[C@H](N)[C@](O)(Cc1cc(OCc2ccccc2Cl)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The InChIKey is PSKNGAKMLBRUHY-AZUAARDMSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-13(2)9-18(22)20(26,19(24)25)11-15-10-16(7-8-23-15)27-12-14-5-3-4-6-17(14)21/h3-8,10,13,18,26H,9,11-12,22H2,1-2H3,(H,24,25)/t18-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
(2R,3S)-3-amino-2-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 392.88 g/mol, XLogP of 3.05, 9 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-chlorophenyl)methoxy]-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 126762840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).