3-[amino(carbamimidoyl)amino]prop-2-enoic acid

C4H8N4O2 — CID 87517406

IUPAC3-[amino(carbamimidoyl)amino]prop-2-enoic acid
SMILES[H]/N=C(\N)N(N)C=CC(=O)O
InChIInChI=1S/C4H8N4O2/c5-4(6)8(7)2-1-3(9)10/h1-2H,7H2,(H3,5,6)(H,9,10)
InChIKeyKDWNNTORBJZIES-UHFFFAOYSA-N
MW144.13 g/mol
LogP-1.35
Rot. Bonds2

About 3-[amino(carbamimidoyl)amino]prop-2-enoic acid

3-[amino(carbamimidoyl)amino]prop-2-enoic acid (PubChem CID 87517406) has the molecular formula C4H8N4O2 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-[amino(carbamimidoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[amino(carbamimidoyl)amino]prop-2-enoic acid
PubChem CID87517406
Molecular FormulaC4H8N4O2
Molecular Weight144.13 g/mol
Exact Mass144.06
IUPAC Name3-[amino(carbamimidoyl)amino]prop-2-enoic acid
SMILES[H]/N=C(\N)N(N)C=CC(=O)O
InChIInChI=1S/C4H8N4O2/c5-4(6)8(7)2-1-3(9)10/h1-2H,7H2,(H3,5,6)(H,9,10)
InChIKeyKDWNNTORBJZIES-UHFFFAOYSA-N
XLogP-1.35
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-1-[(1Z,3Z)-penta-1,3-dienyl]guanidine
CID 130320508
1,3-diamino-1,3-dicarbamimidoylurea
CID 174816814
acetic acid;1-amino-1-ethylguanidine
CID 174864621
bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
CID 158592971
4-amino-4-oxobut-2-enoic acid;azane
CID 173246306
(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide
CID 167713305
(Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid
CID 174781461
2-[amino(carbamimidoyl)amino]propanoic acid
CID 21123865
azane;bis((E)-but-2-enedioic acid)
CID 87996706
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
azane;(Z)-but-2-enedioic acid;zirconium
CID 87185772
acetic acid;1-ethyl-1-propan-2-ylguanidine
CID 174402790

Frequently Asked Questions

What is the IUPAC name of 3-[amino(carbamimidoyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[amino(carbamimidoyl)amino]prop-2-enoic acid (CID 87517406) is 3-[amino(carbamimidoyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[amino(carbamimidoyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[amino(carbamimidoyl)amino]prop-2-enoic acid is [H]/N=C(\N)N(N)C=CC(=O)O.
What is the InChIKey of 3-[amino(carbamimidoyl)amino]prop-2-enoic acid?
The InChIKey is KDWNNTORBJZIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O2/c5-4(6)8(7)2-1-3(9)10/h1-2H,7H2,(H3,5,6)(H,9,10).
What are the key properties of 3-[amino(carbamimidoyl)amino]prop-2-enoic acid?
3-[amino(carbamimidoyl)amino]prop-2-enoic acid has a molecular weight of 144.13 g/mol, XLogP of -1.35, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(carbamimidoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 87517406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).