5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid

C12H18N4O4 — CID 58792648

IUPAC5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)N/C(N)=N/CCCC(NC(=O)C=C)C(=O)O
InChIInChI=1S/C12H18N4O4/c1-3-9(17)15-8(11(19)20)6-5-7-14-12(13)16-10(18)4-2/h3-4,8H,1-2,5-7H2,(H,15,17)(H,19,20)(H3,13,14,16,18)
InChIKeyDLHOTQRXUAWXPO-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.86
Rot. Bonds8

About 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid

5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid (PubChem CID 58792648) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid
PubChem CID58792648
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)N/C(N)=N/CCCC(NC(=O)C=C)C(=O)O
InChIInChI=1S/C12H18N4O4/c1-3-9(17)15-8(11(19)20)6-5-7-14-12(13)16-10(18)4-2/h3-4,8H,1-2,5-7H2,(H,15,17)(H,19,20)(H3,13,14,16,18)
InChIKeyDLHOTQRXUAWXPO-UHFFFAOYSA-N
XLogP-0.86
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid (CID 58792648) is 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid is C=CC(=O)N/C(N)=N/CCCC(NC(=O)C=C)C(=O)O.
What is the InChIKey of 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid?
The InChIKey is DLHOTQRXUAWXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-3-9(17)15-8(11(19)20)6-5-7-14-12(13)16-10(18)4-2/h3-4,8H,1-2,5-7H2,(H,15,17)(H,19,20)(H3,13,14,16,18).
What are the key properties of 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid?
5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 58792648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).