amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde

C14H26N2O6 — CID 144752106

IUPACamino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde
SMILESC=O.C=O.CCCC.CN(CCC(=O)ON)C(=O)/C=C\C=O
InChIInChI=1S/C8H12N2O4.C4H10.2CH2O/c1-10(5-4-8(13)14-9)7(12)3-2-6-11;1-3-4-2;2*1-2/h2-3,6H,4-5,9H2,1H3;3-4H2,1-2H3;2*1H2/b3-2-;;;
InChIKeyRUVKRUQMQHLKBC-GDNGEXCGSA-N
MW318.37 g/mol
LogP0.44
Rot. Bonds6

About amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde

amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde (PubChem CID 144752106) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde.

Molecular Properties

Compound Nameamino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde
PubChem CID144752106
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Nameamino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde
SMILESC=O.C=O.CCCC.CN(CCC(=O)ON)C(=O)/C=C\C=O
InChIInChI=1S/C8H12N2O4.C4H10.2CH2O/c1-10(5-4-8(13)14-9)7(12)3-2-6-11;1-3-4-2;2*1-2/h2-3,6H,4-5,9H2,1H3;3-4H2,1-2H3;2*1H2/b3-2-;;;
InChIKeyRUVKRUQMQHLKBC-GDNGEXCGSA-N
XLogP0.44
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde?
The IUPAC name of amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde (CID 144752106) is amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde.
What is the SMILES notation for amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde?
The canonical SMILES for amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde is C=O.C=O.CCCC.CN(CCC(=O)ON)C(=O)/C=C\C=O.
What is the InChIKey of amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde?
The InChIKey is RUVKRUQMQHLKBC-GDNGEXCGSA-N. The full InChI is InChI=1S/C8H12N2O4.C4H10.2CH2O/c1-10(5-4-8(13)14-9)7(12)3-2-6-11;1-3-4-2;2*1-2/h2-3,6H,4-5,9H2,1H3;3-4H2,1-2H3;2*1H2/b3-2-;;;.
What are the key properties of amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde?
amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde has a molecular weight of 318.37 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate;butane;formaldehyde is sourced from PubChem (CID 144752106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).