(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide

C17H29NO5 — CID 58248917

IUPAC(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide
SMILESCC(=O)[C@H]1O[C@@H]1C(=O)CC(CC(C)C)C(=O)NCCC(C)(C)O
InChIInChI=1S/C17H29NO5/c1-10(2)8-12(16(21)18-7-6-17(4,5)22)9-13(20)15-14(23-15)11(3)19/h10,12,14-15,22H,6-9H2,1-5H3,(H,18,21)/t12?,14-,15-/m1/s1
InChIKeyPOJFYBZHXCMJEM-JENMUQSASA-N
MW327.42 g/mol
LogP1.24
Rot. Bonds10

About (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide

(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide (PubChem CID 58248917) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide
PubChem CID58248917
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide
SMILESCC(=O)[C@H]1O[C@@H]1C(=O)CC(CC(C)C)C(=O)NCCC(C)(C)O
InChIInChI=1S/C17H29NO5/c1-10(2)8-12(16(21)18-7-6-17(4,5)22)9-13(20)15-14(23-15)11(3)19/h10,12,14-15,22H,6-9H2,1-5H3,(H,18,21)/t12?,14-,15-/m1/s1
InChIKeyPOJFYBZHXCMJEM-JENMUQSASA-N
XLogP1.24
TPSA96.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide?
The IUPAC name of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide (CID 58248917) is (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide?
The canonical SMILES for (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide is CC(=O)[C@H]1O[C@@H]1C(=O)CC(CC(C)C)C(=O)NCCC(C)(C)O.
What is the InChIKey of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide?
The InChIKey is POJFYBZHXCMJEM-JENMUQSASA-N. The full InChI is InChI=1S/C17H29NO5/c1-10(2)8-12(16(21)18-7-6-17(4,5)22)9-13(20)15-14(23-15)11(3)19/h10,12,14-15,22H,6-9H2,1-5H3,(H,18,21)/t12?,14-,15-/m1/s1.
What are the key properties of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide?
(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide has a molecular weight of 327.42 g/mol, XLogP of 1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide is sourced from PubChem (CID 58248917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).