(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid

C19H31N3O4 — CID 118549481

IUPAC(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CCN(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C19H31N3O4/c1-13(2)10-17(20)19(25,18(23)24)12-14-11-16(4-7-21-14)26-15-5-8-22(3)9-6-15/h4,7,11,13,15,17,25H,5-6,8-10,12,20H2,1-3H3,(H,23,24)/t17-,19+/m0/s1
InChIKeyXFQWVGKPAUJRLM-PKOBYXMFSA-N
MW365.47 g/mol
LogP1.29
Rot. Bonds8

About (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid

(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid (PubChem CID 118549481) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid
PubChem CID118549481
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CCN(C)CC2)ccn1)C(=O)O
InChIInChI=1S/C19H31N3O4/c1-13(2)10-17(20)19(25,18(23)24)12-14-11-16(4-7-21-14)26-15-5-8-22(3)9-6-15/h4,7,11,13,15,17,25H,5-6,8-10,12,20H2,1-3H3,(H,23,24)/t17-,19+/m0/s1
InChIKeyXFQWVGKPAUJRLM-PKOBYXMFSA-N
XLogP1.29
TPSA108.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid (CID 118549481) is (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid is CC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CCN(C)CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid?
The InChIKey is XFQWVGKPAUJRLM-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-13(2)10-17(20)19(25,18(23)24)12-14-11-16(4-7-21-14)26-15-5-8-22(3)9-6-15/h4,7,11,13,15,17,25H,5-6,8-10,12,20H2,1-3H3,(H,23,24)/t17-,19+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid?
(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid has a molecular weight of 365.47 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]methyl]hexanoic acid is sourced from PubChem (CID 118549481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).