methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate

C17H26N2O8 — CID 58479500

IUPACmethyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C(=O)OC)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C17H26N2O8/c1-6-12(25-9(3)21)15(26-10(4)22)16-14(19-8(2)20)11(18)7-13(27-16)17(23)24-5/h7,11-12,14-16H,6,18H2,1-5H3,(H,19,20)/t11-,12+,14+,15+,16+/m0/s1
InChIKeyBHAJDKREFQYTPJ-OVJXPFRRSA-N
MW386.40 g/mol
LogP-0.45
Rot. Bonds7

About methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 58479500) has the molecular formula C17H26N2O8 and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID58479500
Molecular FormulaC17H26N2O8
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C(=O)OC)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C17H26N2O8/c1-6-12(25-9(3)21)15(26-10(4)22)16-14(19-8(2)20)11(18)7-13(27-16)17(23)24-5/h7,11-12,14-16H,6,18H2,1-5H3,(H,19,20)/t11-,12+,14+,15+,16+/m0/s1
InChIKeyBHAJDKREFQYTPJ-OVJXPFRRSA-N
XLogP-0.45
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 58479500) is methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C(=O)OC)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is BHAJDKREFQYTPJ-OVJXPFRRSA-N. The full InChI is InChI=1S/C17H26N2O8/c1-6-12(25-9(3)21)15(26-10(4)22)16-14(19-8(2)20)11(18)7-13(27-16)17(23)24-5/h7,11-12,14-16H,6,18H2,1-5H3,(H,19,20)/t11-,12+,14+,15+,16+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 386.40 g/mol, XLogP of -0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 58479500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).