(1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol

C23H40N2O3 — CID 11101269

IUPAC(1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol
SMILESCCCC[C@@H](N)[C@@H]([C@H](O)[C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H40N2O3/c1-7-8-14-18(24)20(21(26)19-16-27-23(5,6)28-19)25(22(2,3)4)15-17-12-10-9-11-13-17/h9-13,18-21,26H,7-8,14-16,24H2,1-6H3/t18-,19-,20+,21-/m1/s1
InChIKeyXIADXLGGATXTHR-MXEMCNAFSA-N
MW392.58 g/mol
LogP3.69
Rot. Bonds9

About (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol

(1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol (PubChem CID 11101269) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol
PubChem CID11101269
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name(1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol
SMILESCCCC[C@@H](N)[C@@H]([C@H](O)[C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H40N2O3/c1-7-8-14-18(24)20(21(26)19-16-27-23(5,6)28-19)25(22(2,3)4)15-17-12-10-9-11-13-17/h9-13,18-21,26H,7-8,14-16,24H2,1-6H3/t18-,19-,20+,21-/m1/s1
InChIKeyXIADXLGGATXTHR-MXEMCNAFSA-N
XLogP3.69
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S,5R)-2-((((1R)-2-hydroxy-1-phenylethyl)amino)methyl)-5-methylpyrrolidine-3,4-diol
CID 11963508
(2R,3S,4R,5R)-2-Hydroxymethyl-5-[((R)-2-hydroxy-1-phenyl-ethylamino)-methyl]-pyrrolidine-3,4-diol
CID 44398405
(2R,3R,4S)-2-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11277122
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11737619
(2R,3R,4S)-2-[[(2-methoxy-1-phenylethyl)amino]methyl]pyrrolidine-3,4-diol
CID 44398310
[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylpyrrolidin-1-ium-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium
CID 24916810
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
CID 28962337
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 28962343
(1S,2S,3R,4R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-5-en-1-ol
CID 11111933
(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile
CID 11290509
[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11368742
(2S,3S)-3-(benzylamino)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propane-1,2-diol
CID 44156679

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol?
The IUPAC name of (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol (CID 11101269) is (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol.
What is the SMILES notation for (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol?
The canonical SMILES for (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol is CCCC[C@@H](N)[C@@H]([C@H](O)[C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol?
The InChIKey is XIADXLGGATXTHR-MXEMCNAFSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-7-8-14-18(24)20(21(26)19-16-27-23(5,6)28-19)25(22(2,3)4)15-17-12-10-9-11-13-17/h9-13,18-21,26H,7-8,14-16,24H2,1-6H3/t18-,19-,20+,21-/m1/s1.
What are the key properties of (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol?
(1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol has a molecular weight of 392.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol is sourced from PubChem (CID 11101269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).