(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

C23H38N2O3 — CID 11111933

IUPAC(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
SMILESC=C[C@@H](C)[C@@H](N)[C@@H]([C@H](O)[C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H38N2O3/c1-8-16(2)19(24)20(21(26)18-15-27-23(6,7)28-18)25(22(3,4)5)14-17-12-10-9-11-13-17/h8-13,16,18-21,26H,1,14-15,24H2,2-7H3/t16-,18-,19-,20+,21-/m1/s1
InChIKeyFLZDSGSKRCVVAT-LELZANKISA-N
MW390.57 g/mol
LogP3.32
Rot. Bonds8

About (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

(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 (PubChem CID 11111933) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11111933
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(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
SMILESC=C[C@@H](C)[C@@H](N)[C@@H]([C@H](O)[C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H38N2O3/c1-8-16(2)19(24)20(21(26)18-15-27-23(6,7)28-18)25(22(3,4)5)14-17-12-10-9-11-13-17/h8-13,16,18-21,26H,1,14-15,24H2,2-7H3/t16-,18-,19-,20+,21-/m1/s1
InChIKeyFLZDSGSKRCVVAT-LELZANKISA-N
XLogP3.32
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile
CID 11290509
(2S,3S)-3-(benzylamino)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propane-1,2-diol
CID 44156679
[(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol
CID 102213667
(1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
CID 135029149
(1S)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449010
(1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449160
(1R)-1-[(4R,5R)-5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449239
(2S,3R,4S,5S)-4-(benzylamino)-2-(hydroxymethyl)-5-methoxy-5-(2-methoxyethyl)oxolan-3-ol
CID 60143483
(3R,4S,5S)-6-[[(3aS,6Z,9S,9aS)-2,2,9-trimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-4-yl]oxy]-5-(benzylamino)-4-propan-2-yloxyhexan-3-ol
CID 117796922
(3R,4S,5S)-6-[[(3aS,9S,9aS)-2,2,9-trimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-4-yl]oxy]-5-(benzylamino)-4-propan-2-yloxyhexan-3-ol
CID 124130019
(2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol
CID 141041480

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H](C)[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,4R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-5-en-1-ol?
The InChIKey is FLZDSGSKRCVVAT-LELZANKISA-N. The full InChI is InChI=1S/C23H38N2O3/c1-8-16(2)19(24)20(21(26)18-15-27-23(6,7)28-18)25(22(3,4)5)14-17-12-10-9-11-13-17/h8-13,16,18-21,26H,1,14-15,24H2,2-7H3/t16-,18-,19-,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.57 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11111933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).