[(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate

C17H29NO10 — CID 130195858

IUPAC[(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate
SMILESCC(=O)N[C@@H](COC(C)=O)[C@H](OCCO)OC(COC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C17H29NO10/c1-10(27-14(5)23)16(9-26-13(4)22)28-17(24-7-6-19)15(18-11(2)20)8-25-12(3)21/h10,15-17,19H,6-9H2,1-5H3,(H,18,20)/t10-,15-,16?,17+/m0/s1
InChIKeyZSYQFBAJUXYBOI-BTVMRYLGSA-N
MW407.42 g/mol
LogP-0.71
Rot. Bonds13

About [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate

[(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate (PubChem CID 130195858) has the molecular formula C17H29NO10 and a molecular weight of 407.42 g/mol. Its IUPAC name is [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate
PubChem CID130195858
Molecular FormulaC17H29NO10
Molecular Weight407.42 g/mol
Exact Mass407.18
IUPAC Name[(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate
SMILESCC(=O)N[C@@H](COC(C)=O)[C@H](OCCO)OC(COC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C17H29NO10/c1-10(27-14(5)23)16(9-26-13(4)22)28-17(24-7-6-19)15(18-11(2)20)8-25-12(3)21/h10,15-17,19H,6-9H2,1-5H3,(H,18,20)/t10-,15-,16?,17+/m0/s1
InChIKeyZSYQFBAJUXYBOI-BTVMRYLGSA-N
XLogP-0.71
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate?
The IUPAC name of [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate (CID 130195858) is [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate.
What is the SMILES notation for [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate?
The canonical SMILES for [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate is CC(=O)N[C@@H](COC(C)=O)[C@H](OCCO)OC(COC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate?
The InChIKey is ZSYQFBAJUXYBOI-BTVMRYLGSA-N. The full InChI is InChI=1S/C17H29NO10/c1-10(27-14(5)23)16(9-26-13(4)22)28-17(24-7-6-19)15(18-11(2)20)8-25-12(3)21/h10,15-17,19H,6-9H2,1-5H3,(H,18,20)/t10-,15-,16?,17+/m0/s1.
What are the key properties of [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate?
[(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate has a molecular weight of 407.42 g/mol, XLogP of -0.71, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate is sourced from PubChem (CID 130195858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).