(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one

C19H29NO3S — CID 10594106

IUPAC(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESCC(C)[C@H](Sc1ccccc1N)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C19H29NO3S/c1-11(2)16(24-14-10-8-7-9-13(14)20)15-12(3)22-18(19(4,5)6)23-17(15)21/h7-12,15-16,18H,20H2,1-6H3/t12-,15+,16+,18-/m1/s1
InChIKeyNCWWRABRHSDELD-BLBBIFAFSA-N
MW351.51 g/mol
LogP4.34
Rot. Bonds4

About (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one

(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 10594106) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID10594106
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESCC(C)[C@H](Sc1ccccc1N)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C19H29NO3S/c1-11(2)16(24-14-10-8-7-9-13(14)20)15-12(3)22-18(19(4,5)6)23-17(15)21/h7-12,15-16,18H,20H2,1-6H3/t12-,15+,16+,18-/m1/s1
InChIKeyNCWWRABRHSDELD-BLBBIFAFSA-N
XLogP4.34
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 10497175
(2R,5R,6R)-5-[(S)-(2-aminophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10500675
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10520938
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10615918
Methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 10685286
(2R,5R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10787901
(2R,5R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10854458
(2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 11794503
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 11796016
(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 15471498
(2R,5R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 21588261
(2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 21588262

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 10594106) is (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is CC(C)[C@H](Sc1ccccc1N)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is NCWWRABRHSDELD-BLBBIFAFSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-11(2)16(24-14-10-8-7-9-13(14)20)15-12(3)22-18(19(4,5)6)23-17(15)21/h7-12,15-16,18H,20H2,1-6H3/t12-,15+,16+,18-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 351.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 10594106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).