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

C20H31N3O5 — CID 118549488

IUPAC(2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid
SMILESCC(=O)N1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)c2)CC1
InChIInChI=1S/C20H31N3O5/c1-13(2)10-18(21)20(27,19(25)26)12-15-11-17(4-7-22-15)28-16-5-8-23(9-6-16)14(3)24/h4,7,11,13,16,18,27H,5-6,8-10,12,21H2,1-3H3,(H,25,26)/t18-,20+/m0/s1
InChIKeyWZVHHDOIXMHCFF-AZUAARDMSA-N
MW393.48 g/mol
LogP1.20
Rot. Bonds8

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

(2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid (PubChem CID 118549488) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid
PubChem CID118549488
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name(2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid
SMILESCC(=O)N1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)c2)CC1
InChIInChI=1S/C20H31N3O5/c1-13(2)10-18(21)20(27,19(25)26)12-15-11-17(4-7-22-15)28-16-5-8-23(9-6-16)14(3)24/h4,7,11,13,16,18,27H,5-6,8-10,12,21H2,1-3H3,(H,25,26)/t18-,20+/m0/s1
InChIKeyWZVHHDOIXMHCFF-AZUAARDMSA-N
XLogP1.20
TPSA125.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid (CID 118549488) is (2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid is CC(=O)N1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)c2)CC1.
What is the InChIKey of (2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid?
The InChIKey is WZVHHDOIXMHCFF-AZUAARDMSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-13(2)10-18(21)20(27,19(25)26)12-15-11-17(4-7-22-15)28-16-5-8-23(9-6-16)14(3)24/h4,7,11,13,16,18,27H,5-6,8-10,12,21H2,1-3H3,(H,25,26)/t18-,20+/m0/s1.
What are the key properties of (2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid?
(2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid has a molecular weight of 393.48 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[4-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]methyl]-3-amino-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 118549488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).