(4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one

C32H58N2O8 — CID 139190423

IUPAC(4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@H]1CC(C)(C)OC(=O)N1C(=O)[C@H](C)[C@@H](O)C(C)C.CC(C)[C@H]1CC(C)(C)OC(=O)N1C(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/2C16H29NO4/c2*1-9(2)12-8-16(6,7)21-15(20)17(12)14(19)11(5)13(18)10(3)4/h2*9-13,18H,8H2,1-7H3/t2*11-,12-,13+/m11/s1
InChIKeyUCIOTIKAJGLASX-WNNOYBGGSA-N
MW598.82 g/mol
LogP5.62
Rot. Bonds8

About (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one

(4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one (PubChem CID 139190423) has the molecular formula C32H58N2O8 and a molecular weight of 598.82 g/mol. Its IUPAC name is (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one
PubChem CID139190423
Molecular FormulaC32H58N2O8
Molecular Weight598.82 g/mol
Exact Mass598.42
IUPAC Name(4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@H]1CC(C)(C)OC(=O)N1C(=O)[C@H](C)[C@@H](O)C(C)C.CC(C)[C@H]1CC(C)(C)OC(=O)N1C(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/2C16H29NO4/c2*1-9(2)12-8-16(6,7)21-15(20)17(12)14(19)11(5)13(18)10(3)4/h2*9-13,18H,8H2,1-7H3/t2*11-,12-,13+/m11/s1
InChIKeyUCIOTIKAJGLASX-WNNOYBGGSA-N
XLogP5.62
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.82
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one
CID 11493148
Tert-butyl 4-[2-(4-hydroxy-2-methylpiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11501010
Tert-butyl 4-[2-(2-butyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11523801
Tert-butyl 4-[2-(3-ethyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11566556
Tert-butyl 4-[2-(4-hydroxy-2-propan-2-ylpiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11574217
Tert-butyl 4-[2-[4-hydroxy-2-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 11581745
Tert-butyl 4-[2-(4-hydroxy-2-propylpiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11603106
Tert-butyl 4-[2-(4-hydroxy-3-propylpiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11632069
Tert-butyl 4-[2-(2-ethyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11660374
Tert-butyl 4-[2-[4-hydroxy-3-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 11668079
Tert-butyl 4-[2-(2-butan-2-yl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11675346
Tert-butyl 4-[2-(3-butan-2-yl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11689479

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one?
The IUPAC name of (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one (CID 139190423) is (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one is CC(C)[C@H]1CC(C)(C)OC(=O)N1C(=O)[C@H](C)[C@@H](O)C(C)C.CC(C)[C@H]1CC(C)(C)OC(=O)N1C(=O)[C@H](C)[C@@H](O)C(C)C.
What is the InChIKey of (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one?
The InChIKey is UCIOTIKAJGLASX-WNNOYBGGSA-N. The full InChI is InChI=1S/2C16H29NO4/c2*1-9(2)12-8-16(6,7)21-15(20)17(12)14(19)11(5)13(18)10(3)4/h2*9-13,18H,8H2,1-7H3/t2*11-,12-,13+/m11/s1.
What are the key properties of (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one?
(4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one has a molecular weight of 598.82 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 139190423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).