2-[carbamimidoyl(methyl)amino]but-3-enoic acid

C6H11N3O2 — CID 175022605

IUPAC2-[carbamimidoyl(methyl)amino]but-3-enoic acid
SMILES[H]/N=C(\N)N(C)C(C=C)C(=O)O
InChIInChI=1S/C6H11N3O2/c1-3-4(5(10)11)9(2)6(7)8/h3-4H,1H2,2H3,(H3,7,8)(H,10,11)
InChIKeyXSIWABXHPOFZTC-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.55
Rot. Bonds3

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

2-[carbamimidoyl(methyl)amino]but-3-enoic acid (PubChem CID 175022605) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]but-3-enoic acid.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]but-3-enoic acid
PubChem CID175022605
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name2-[carbamimidoyl(methyl)amino]but-3-enoic acid
SMILES[H]/N=C(\N)N(C)C(C=C)C(=O)O
InChIInChI=1S/C6H11N3O2/c1-3-4(5(10)11)9(2)6(7)8/h3-4H,1H2,2H3,(H3,7,8)(H,10,11)
InChIKeyXSIWABXHPOFZTC-UHFFFAOYSA-N
XLogP-0.55
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[carbamimidoyl(methyl)amino]but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid
CID 176514595
2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid
CID 140979869
2-[carbamimidoyl(methyl)amino]-2-(2-hydroxypropanoyloxy)acetic acid
CID 141283328
1,1-bis[1-(dimethylamino)prop-2-enyl]guanidine
CID 88754158
1-(1-hydroxyethyl)-1-methylguanidine
CID 21449246
2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid
CID 175022354
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
2-[amino(carbamimidoyl)amino]propanoic acid
CID 21123865
5-amino-5-[carbamimidoyl(methyl)amino]pentanoic acid
CID 174812076
[2-[carbamimidoyl(methyl)amino]acetyl]oxy-ethenylphosphinic acid
CID 175025141
1,1-bis(ethenyl)guanidine
CID 174821814
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]but-3-enoic acid?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]but-3-enoic acid (CID 175022605) is 2-[carbamimidoyl(methyl)amino]but-3-enoic acid.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]but-3-enoic acid?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]but-3-enoic acid is [H]/N=C(\N)N(C)C(C=C)C(=O)O.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]but-3-enoic acid?
The InChIKey is XSIWABXHPOFZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-3-4(5(10)11)9(2)6(7)8/h3-4H,1H2,2H3,(H3,7,8)(H,10,11).
What are the key properties of 2-[carbamimidoyl(methyl)amino]but-3-enoic acid?
2-[carbamimidoyl(methyl)amino]but-3-enoic acid has a molecular weight of 157.17 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]but-3-enoic acid is sourced from PubChem (CID 175022605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).