acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

C17H28N2O6 — CID 177228402

IUPACacetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OCOC(C)=O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C17H28N2O6/c1-5-13(6-2)25-15-8-12(17(22)24-9-23-11(4)21)7-14(18)16(15)19-10(3)20/h8,13-16H,5-7,9,18H2,1-4H3,(H,19,20)/t14-,15+,16+/m0/s1
InChIKeyXICCSZFDBXSXON-ARFHVFGLSA-N
MW356.42 g/mol
LogP0.79
Rot. Bonds8

About acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 177228402) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID177228402
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Nameacetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OCOC(C)=O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C17H28N2O6/c1-5-13(6-2)25-15-8-12(17(22)24-9-23-11(4)21)7-14(18)16(15)19-10(3)20/h8,13-16H,5-7,9,18H2,1-4H3,(H,19,20)/t14-,15+,16+/m0/s1
InChIKeyXICCSZFDBXSXON-ARFHVFGLSA-N
XLogP0.79
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 177228402) is acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is CCC(CC)O[C@@H]1C=C(C(=O)OCOC(C)=O)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is XICCSZFDBXSXON-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H28N2O6/c1-5-13(6-2)25-15-8-12(17(22)24-9-23-11(4)21)7-14(18)16(15)19-10(3)20/h8,13-16H,5-7,9,18H2,1-4H3,(H,19,20)/t14-,15+,16+/m0/s1.
What are the key properties of acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 177228402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).