propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate

C17H28N4O4 — CID 134943865

IUPACpropan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCC(CC)C[C@@H]1OC(C(=O)OC(C)C)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C17H28N4O4/c1-6-12(7-2)8-14-16(19-11(5)22)13(20-21-18)9-15(25-14)17(23)24-10(3)4/h9-10,12-14,16H,6-8H2,1-5H3,(H,19,22)/t13-,14-,16+/m0/s1
InChIKeyYQOGSQRAOCYXCW-OFQRWUPVSA-N
MW352.44 g/mol
LogP3.23
Rot. Bonds8

About propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate

propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 134943865) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID134943865
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Namepropan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCC(CC)C[C@@H]1OC(C(=O)OC(C)C)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C17H28N4O4/c1-6-12(7-2)8-14-16(19-11(5)22)13(20-21-18)9-15(25-14)17(23)24-10(3)4/h9-10,12-14,16H,6-8H2,1-5H3,(H,19,22)/t13-,14-,16+/m0/s1
InChIKeyYQOGSQRAOCYXCW-OFQRWUPVSA-N
XLogP3.23
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10469970
(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethyl-1-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 15507905
Zanamivir Azide Triacetate Methyl Ester
CID 11070487
methyl 3-acetamido-4-azido-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 89708879
Methyl 7,8,9-tri-O-acetyl-2,6-anhydro-4-azido-3,4,5-trideoxy-5-[(1-hydroxyethylidene)amino]non-2-enonate
CID 71753013
lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 134943866
lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 134943867
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 11177845
methyl 5-acetamido-4-azido-6-(1,2,3-triacetoxypropyl)-5,6-dihydro-4H-pyran-2-carboxylate
CID 14802589
methyl (2R,3R,4S)-3-acetamido-4-azido-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 53258614
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 58479499
methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1,2-diacetyloxybutyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 58479500

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 134943865) is propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate is CCC(CC)C[C@@H]1OC(C(=O)OC(C)C)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O.
What is the InChIKey of propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is YQOGSQRAOCYXCW-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-6-12(7-2)8-14-16(19-11(5)22)13(20-21-18)9-15(25-14)17(23)24-10(3)4/h9-10,12-14,16H,6-8H2,1-5H3,(H,19,22)/t13-,14-,16+/m0/s1.
What are the key properties of propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R,4S)-3-acetamido-4-azido-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 134943865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).