(2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol

C29H45NO5Si — CID 135073158

IUPAC(2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol
SMILESCC1(C)OC[C@H]([C@@H](NCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H45NO5Si/c1-28(2,3)36(6,7)34-20-24(31)27(32-19-23-16-12-9-13-17-23)26(25-21-33-29(4,5)35-25)30-18-22-14-10-8-11-15-22/h8-17,24-27,30-31H,18-21H2,1-7H3/t24-,25-,26-,27-/m1/s1
InChIKeyKLUDOAMCNQLLNK-FPCALVHFSA-N
MW515.77 g/mol
LogP5.26
Rot. Bonds12

About (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol

(2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol (PubChem CID 135073158) has the molecular formula C29H45NO5Si and a molecular weight of 515.77 g/mol. Its IUPAC name is (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol
PubChem CID135073158
Molecular FormulaC29H45NO5Si
Molecular Weight515.77 g/mol
Exact Mass515.31
IUPAC Name(2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol
SMILESCC1(C)OC[C@H]([C@@H](NCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H45NO5Si/c1-28(2,3)36(6,7)34-20-24(31)27(32-19-23-16-12-9-13-17-23)26(25-21-33-29(4,5)35-25)30-18-22-14-10-8-11-15-22/h8-17,24-27,30-31H,18-21H2,1-7H3/t24-,25-,26-,27-/m1/s1
InChIKeyKLUDOAMCNQLLNK-FPCALVHFSA-N
XLogP5.26
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.77
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-phenylmethoxypentan-2-amine
CID 390833
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 390822
(3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 70905899
6-[3-[(4-Fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 77950568
(3S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 144151279
N-benzyl-1-benzyloxy-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
CID 496412
(2R,4aR,6S,7R,8R,8aS)-7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 7909059
(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 11420263
1-[[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-3-phenylmethoxypropan-2-ol
CID 11546658
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine
CID 11845196
(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol
CID 11845354
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
CID 12156056

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol?
The IUPAC name of (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol (CID 135073158) is (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol.
What is the SMILES notation for (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol?
The canonical SMILES for (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol is CC1(C)OC[C@H]([C@@H](NCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol?
The InChIKey is KLUDOAMCNQLLNK-FPCALVHFSA-N. The full InChI is InChI=1S/C29H45NO5Si/c1-28(2,3)36(6,7)34-20-24(31)27(32-19-23-16-12-9-13-17-23)26(25-21-33-29(4,5)35-25)30-18-22-14-10-8-11-15-22/h8-17,24-27,30-31H,18-21H2,1-7H3/t24-,25-,26-,27-/m1/s1.
What are the key properties of (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol?
(2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol has a molecular weight of 515.77 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxybutan-2-ol is sourced from PubChem (CID 135073158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).