2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid

C11H19N3O4 — CID 170570754

IUPAC2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid
SMILESCCCN(CC)C(=O)/C=C/C(=O)N(N)CC(=O)O
InChIInChI=1S/C11H19N3O4/c1-3-7-13(4-2)9(15)5-6-10(16)14(12)8-11(17)18/h5-6H,3-4,7-8,12H2,1-2H3,(H,17,18)/b6-5+
InChIKeyBATWZNPSVRTATG-AATRIKPKSA-N
MW257.29 g/mol
LogP-0.41
Rot. Bonds7

About 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid

2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid (PubChem CID 170570754) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid
PubChem CID170570754
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid
SMILESCCCN(CC)C(=O)/C=C/C(=O)N(N)CC(=O)O
InChIInChI=1S/C11H19N3O4/c1-3-7-13(4-2)9(15)5-6-10(16)14(12)8-11(17)18/h5-6H,3-4,7-8,12H2,1-2H3,(H,17,18)/b6-5+
InChIKeyBATWZNPSVRTATG-AATRIKPKSA-N
XLogP-0.41
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid (CID 170570754) is 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid is CCCN(CC)C(=O)/C=C/C(=O)N(N)CC(=O)O.
What is the InChIKey of 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid?
The InChIKey is BATWZNPSVRTATG-AATRIKPKSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-3-7-13(4-2)9(15)5-6-10(16)14(12)8-11(17)18/h5-6H,3-4,7-8,12H2,1-2H3,(H,17,18)/b6-5+.
What are the key properties of 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid?
2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid has a molecular weight of 257.29 g/mol, XLogP of -0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid is sourced from PubChem (CID 170570754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).