ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate

C14H21NO5 — CID 123644792

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate
SMILESC#CC(C(=O)OCC)N(C(=O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO5/c1-7-10(12(17)19-9-3)15(11(16)8-2)13(18)20-14(4,5)6/h1,10H,8-9H2,2-6H3
InChIKeyKGTNFQKEKAGUKO-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.73
Rot. Bonds4

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate (PubChem CID 123644792) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate
PubChem CID123644792
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate
SMILESC#CC(C(=O)OCC)N(C(=O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO5/c1-7-10(12(17)19-9-3)15(11(16)8-2)13(18)20-14(4,5)6/h1,10H,8-9H2,2-6H3
InChIKeyKGTNFQKEKAGUKO-UHFFFAOYSA-N
XLogP1.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate (CID 123644792) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate is C#CC(C(=O)OCC)N(C(=O)CC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate?
The InChIKey is KGTNFQKEKAGUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-7-10(12(17)19-9-3)15(11(16)8-2)13(18)20-14(4,5)6/h1,10H,8-9H2,2-6H3.
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate has a molecular weight of 283.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]but-3-ynoate is sourced from PubChem (CID 123644792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).