methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate

C17H30N2O6 — CID 54432040

IUPACmethyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate
SMILESC/C=C\C(=O)NC(CC)C(=O)OC.CCC(=O)NC(CC)C(=O)OC
InChIInChI=1S/C9H15NO3.C8H15NO3/c1-4-6-8(11)10-7(5-2)9(12)13-3;1-4-6(8(11)12-3)9-7(10)5-2/h4,6-7H,5H2,1-3H3,(H,10,11);6H,4-5H2,1-3H3,(H,9,10)/b6-4-;
InChIKeyWIDJDKMUHVNOER-YHSAGPEESA-N
MW358.44 g/mol
LogP1.09
Rot. Bonds8

About methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate

methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate (PubChem CID 54432040) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate
PubChem CID54432040
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Namemethyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate
SMILESC/C=C\C(=O)NC(CC)C(=O)OC.CCC(=O)NC(CC)C(=O)OC
InChIInChI=1S/C9H15NO3.C8H15NO3/c1-4-6-8(11)10-7(5-2)9(12)13-3;1-4-6(8(11)12-3)9-7(10)5-2/h4,6-7H,5H2,1-3H3,(H,10,11);6H,4-5H2,1-3H3,(H,9,10)/b6-4-;
InChIKeyWIDJDKMUHVNOER-YHSAGPEESA-N
XLogP1.09
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate?
The IUPAC name of methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate (CID 54432040) is methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate.
What is the SMILES notation for methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate?
The canonical SMILES for methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate is C/C=C\C(=O)NC(CC)C(=O)OC.CCC(=O)NC(CC)C(=O)OC.
What is the InChIKey of methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate?
The InChIKey is WIDJDKMUHVNOER-YHSAGPEESA-N. The full InChI is InChI=1S/C9H15NO3.C8H15NO3/c1-4-6-8(11)10-7(5-2)9(12)13-3;1-4-6(8(11)12-3)9-7(10)5-2/h4,6-7H,5H2,1-3H3,(H,10,11);6H,4-5H2,1-3H3,(H,9,10)/b6-4-;.
What are the key properties of methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate?
methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate has a molecular weight of 358.44 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-but-2-enoyl]amino]butanoate;methyl 2-(propanoylamino)butanoate is sourced from PubChem (CID 54432040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).