ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate

C28H37NO12 — CID 15923498

IUPACethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H37NO12/c1-6-36-28(35)21(14-20-10-8-7-9-11-20)29-24(34)13-12-22-25(38-17(3)31)27(40-19(5)33)26(39-18(4)32)23(41-22)15-37-16(2)30/h7-11,21-23,25-27H,6,12-15H2,1-5H3,(H,29,34)/t21-,22+,23+,25-,26+,27+/m0/s1
InChIKeyGAPYROIFSPKITF-ZHSJGXMJSA-N
MW579.60 g/mol
LogP1.18
Rot. Bonds13

About ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate

ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate (PubChem CID 15923498) has the molecular formula C28H37NO12 and a molecular weight of 579.60 g/mol. Its IUPAC name is ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate
PubChem CID15923498
Molecular FormulaC28H37NO12
Molecular Weight579.60 g/mol
Exact Mass579.23
IUPAC Nameethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H37NO12/c1-6-36-28(35)21(14-20-10-8-7-9-11-20)29-24(34)13-12-22-25(38-17(3)31)27(40-19(5)33)26(39-18(4)32)23(41-22)15-37-16(2)30/h7-11,21-23,25-27H,6,12-15H2,1-5H3,(H,29,34)/t21-,22+,23+,25-,26+,27+/m0/s1
InChIKeyGAPYROIFSPKITF-ZHSJGXMJSA-N
XLogP1.18
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate?
The IUPAC name of ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate (CID 15923498) is ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate?
The InChIKey is GAPYROIFSPKITF-ZHSJGXMJSA-N. The full InChI is InChI=1S/C28H37NO12/c1-6-36-28(35)21(14-20-10-8-7-9-11-20)29-24(34)13-12-22-25(38-17(3)31)27(40-19(5)33)26(39-18(4)32)23(41-22)15-37-16(2)30/h7-11,21-23,25-27H,6,12-15H2,1-5H3,(H,29,34)/t21-,22+,23+,25-,26+,27+/m0/s1.
What are the key properties of ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate?
ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate has a molecular weight of 579.60 g/mol, XLogP of 1.18, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-phenyl-2-[3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 15923498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).