tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate

C32H44N2O14 — CID 5482450

IUPACtert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@H]1[C@H](O[C@@H](C)[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H44N2O14/c1-9-15-41-30(39)34-25-27(46-21(5)37)26(45-20(4)36)23(17-42-19(3)35)47-29(25)44-18(2)24(28(38)48-32(6,7)8)33-31(40)43-16-22-13-11-10-12-14-22/h9-14,18,23-27,29H,1,15-17H2,2-8H3,(H,33,40)(H,34,39)/t18-,23+,24-,25+,26+,27+,29+/m0/s1
InChIKeyRDURSHAKAIHFIZ-IBMFXFCKSA-N
MW680.70 g/mol
LogP2.46
Rot. Bonds14

About tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate

tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 5482450) has the molecular formula C32H44N2O14 and a molecular weight of 680.70 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID5482450
Molecular FormulaC32H44N2O14
Molecular Weight680.70 g/mol
Exact Mass680.28
IUPAC Nametert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@H]1[C@H](O[C@@H](C)[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H44N2O14/c1-9-15-41-30(39)34-25-27(46-21(5)37)26(45-20(4)36)23(17-42-19(3)35)47-29(25)44-18(2)24(28(38)48-32(6,7)8)33-31(40)43-16-22-13-11-10-12-14-22/h9-14,18,23-27,29H,1,15-17H2,2-8H3,(H,33,40)(H,34,39)/t18-,23+,24-,25+,26+,27+,29+/m0/s1
InChIKeyRDURSHAKAIHFIZ-IBMFXFCKSA-N
XLogP2.46
TPSA200.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate (CID 5482450) is tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate is C=CCOC(=O)N[C@H]1[C@H](O[C@@H](C)[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is RDURSHAKAIHFIZ-IBMFXFCKSA-N. The full InChI is InChI=1S/C32H44N2O14/c1-9-15-41-30(39)34-25-27(46-21(5)37)26(45-20(4)36)23(17-42-19(3)35)47-29(25)44-18(2)24(28(38)48-32(6,7)8)33-31(40)43-16-22-13-11-10-12-14-22/h9-14,18,23-27,29H,1,15-17H2,2-8H3,(H,33,40)(H,34,39)/t18-,23+,24-,25+,26+,27+,29+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 680.70 g/mol, XLogP of 2.46, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 5482450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).