3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide

C18H33NO4 — CID 162869860

IUPAC3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide
SMILESCC[C@@H](O)C[C@H](C)[C@@H]1O[C@]1(C)C=CC(=O)N[C@H](CO)[C@@H](C)CC
InChIInChI=1S/C18H33NO4/c1-6-12(3)15(11-20)19-16(22)8-9-18(5)17(23-18)13(4)10-14(21)7-2/h8-9,12-15,17,20-21H,6-7,10-11H2,1-5H3,(H,19,22)/t12-,13-,14+,15+,17-,18+/m0/s1
InChIKeyKQYIQWJQJFWGMP-HAUQUKAHSA-N
MW327.47 g/mol
LogP2.02
Rot. Bonds10

About 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide

3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide (PubChem CID 162869860) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide
PubChem CID162869860
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide
SMILESCC[C@@H](O)C[C@H](C)[C@@H]1O[C@]1(C)C=CC(=O)N[C@H](CO)[C@@H](C)CC
InChIInChI=1S/C18H33NO4/c1-6-12(3)15(11-20)19-16(22)8-9-18(5)17(23-18)13(4)10-14(21)7-2/h8-9,12-15,17,20-21H,6-7,10-11H2,1-5H3,(H,19,22)/t12-,13-,14+,15+,17-,18+/m0/s1
InChIKeyKQYIQWJQJFWGMP-HAUQUKAHSA-N
XLogP2.02
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide?
The IUPAC name of 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide (CID 162869860) is 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide?
The canonical SMILES for 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide is CC[C@@H](O)C[C@H](C)[C@@H]1O[C@]1(C)C=CC(=O)N[C@H](CO)[C@@H](C)CC.
What is the InChIKey of 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide?
The InChIKey is KQYIQWJQJFWGMP-HAUQUKAHSA-N. The full InChI is InChI=1S/C18H33NO4/c1-6-12(3)15(11-20)19-16(22)8-9-18(5)17(23-18)13(4)10-14(21)7-2/h8-9,12-15,17,20-21H,6-7,10-11H2,1-5H3,(H,19,22)/t12-,13-,14+,15+,17-,18+/m0/s1.
What are the key properties of 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide?
3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide has a molecular weight of 327.47 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-3-[(2S,4R)-4-hydroxyhexan-2-yl]-2-methyloxiran-2-yl]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]prop-2-enamide is sourced from PubChem (CID 162869860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).