2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol

C13H27N3O5 — CID 170570517

IUPAC2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol
SMILESC/C=C/C(=O)N(N)CC(=O)O.CCCN(C=O)CC.CO
InChIInChI=1S/C6H10N2O3.C6H13NO.CH4O/c1-2-3-5(9)8(7)4-6(10)11;1-3-5-7(4-2)6-8;1-2/h2-3H,4,7H2,1H3,(H,10,11);6H,3-5H2,1-2H3;2H,1H3/b3-2+;;
InChIKeyWGAXBAOXOVWKAQ-WTVBWJGASA-N
MW305.38 g/mol
LogP-0.17
Rot. Bonds7

About 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol

2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol (PubChem CID 170570517) has the molecular formula C13H27N3O5 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol.

Molecular Properties

Compound Name2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol
PubChem CID170570517
Molecular FormulaC13H27N3O5
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol
SMILESC/C=C/C(=O)N(N)CC(=O)O.CCCN(C=O)CC.CO
InChIInChI=1S/C6H10N2O3.C6H13NO.CH4O/c1-2-3-5(9)8(7)4-6(10)11;1-3-5-7(4-2)6-8;1-2/h2-3H,4,7H2,1H3,(H,10,11);6H,3-5H2,1-2H3;2H,1H3/b3-2+;;
InChIKeyWGAXBAOXOVWKAQ-WTVBWJGASA-N
XLogP-0.17
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol
CID 170570546
2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol
CID 170570548
2-[amino-[(E)-but-2-enoyl]amino]acetic acid
CID 170570518
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate
CID 170570547
2-[[(E)-but-2-enoyl]-formamidoamino]acetic acid
CID 170570565
2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid
CID 170570754

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol?
The IUPAC name of 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol (CID 170570517) is 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol.
What is the SMILES notation for 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol?
The canonical SMILES for 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol is C/C=C/C(=O)N(N)CC(=O)O.CCCN(C=O)CC.CO.
What is the InChIKey of 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol?
The InChIKey is WGAXBAOXOVWKAQ-WTVBWJGASA-N. The full InChI is InChI=1S/C6H10N2O3.C6H13NO.CH4O/c1-2-3-5(9)8(7)4-6(10)11;1-3-5-7(4-2)6-8;1-2/h2-3H,4,7H2,1H3,(H,10,11);6H,3-5H2,1-2H3;2H,1H3/b3-2+;;.
What are the key properties of 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol?
2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol has a molecular weight of 305.38 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol is sourced from PubChem (CID 170570517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).