(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one

C21H33NO3 — CID 118653491

IUPAC(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one
SMILESCC(C)CC[C@@H]1COC[C@H](N)C(=O)O[C@@H](C)[C@@H]1CCc1ccccc1
InChIInChI=1S/C21H33NO3/c1-15(2)9-11-18-13-24-14-20(22)21(23)25-16(3)19(18)12-10-17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-14,22H2,1-3H3/t16-,18+,19-,20-/m0/s1
InChIKeyRZSFKFWRHNMTSB-RNQOJCNYSA-N
MW347.50 g/mol
LogP3.58
Rot. Bonds6

About (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one

(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one (PubChem CID 118653491) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one
PubChem CID118653491
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one
SMILESCC(C)CC[C@@H]1COC[C@H](N)C(=O)O[C@@H](C)[C@@H]1CCc1ccccc1
InChIInChI=1S/C21H33NO3/c1-15(2)9-11-18-13-24-14-20(22)21(23)25-16(3)19(18)12-10-17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-14,22H2,1-3H3/t16-,18+,19-,20-/m0/s1
InChIKeyRZSFKFWRHNMTSB-RNQOJCNYSA-N
XLogP3.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one with MolForge

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Related Compounds

(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
CID 118501778
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
CID 162316576
(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one
CID 118501788
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride
CID 162314675
(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
CID 121460717
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522
tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate
CID 118652325
N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653471
(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride
CID 161128024
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
CID 86701298
[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride
CID 161362279

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one?
The IUPAC name of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one (CID 118653491) is (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one is CC(C)CC[C@@H]1COC[C@H](N)C(=O)O[C@@H](C)[C@@H]1CCc1ccccc1.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one?
The InChIKey is RZSFKFWRHNMTSB-RNQOJCNYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-15(2)9-11-18-13-24-14-20(22)21(23)25-16(3)19(18)12-10-17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-14,22H2,1-3H3/t16-,18+,19-,20-/m0/s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one?
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one has a molecular weight of 347.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one is sourced from PubChem (CID 118653491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).