[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate

C31H44N2O12 — CID 118730454

IUPAC[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NCCC2OCC(C)(C)CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H44N2O12/c1-18(34)39-15-24-27(42-19(2)35)28(43-20(3)36)26(30(45-24)44-21(4)37)33-29(38)23(14-22-10-8-7-9-11-22)32-13-12-25-40-16-31(5,6)17-41-25/h7-11,23-28,30,32H,12-17H2,1-6H3,(H,33,38)/t23-,24+,26+,27+,28+,30-/m0/s1
InChIKeyTXZDGSNSGDXWCQ-BPATWYFLSA-N
MW636.70 g/mol
LogP1.18
Rot. Bonds13

About [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate (PubChem CID 118730454) has the molecular formula C31H44N2O12 and a molecular weight of 636.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
PubChem CID118730454
Molecular FormulaC31H44N2O12
Molecular Weight636.70 g/mol
Exact Mass636.29
IUPAC Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NCCC2OCC(C)(C)CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H44N2O12/c1-18(34)39-15-24-27(42-19(2)35)28(43-20(3)36)26(30(45-24)44-21(4)37)33-29(38)23(14-22-10-8-7-9-11-22)32-13-12-25-40-16-31(5,6)17-41-25/h7-11,23-28,30,32H,12-17H2,1-6H3,(H,33,38)/t23-,24+,26+,27+,28+,30-/m0/s1
InChIKeyTXZDGSNSGDXWCQ-BPATWYFLSA-N
XLogP1.18
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate (CID 118730454) is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NCCC2OCC(C)(C)CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is TXZDGSNSGDXWCQ-BPATWYFLSA-N. The full InChI is InChI=1S/C31H44N2O12/c1-18(34)39-15-24-27(42-19(2)35)28(43-20(3)36)26(30(45-24)44-21(4)37)33-29(38)23(14-22-10-8-7-9-11-22)32-13-12-25-40-16-31(5,6)17-41-25/h7-11,23-28,30,32H,12-17H2,1-6H3,(H,33,38)/t23-,24+,26+,27+,28+,30-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 636.70 g/mol, XLogP of 1.18, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[[(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118730454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).