2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid

C7H13N3O6 — CID 139530070

IUPAC2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
SMILESO=C(O)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C4H9N3O2.C3H4O4/c1-7(4(5)6)2-3(8)9;4-2(5)1-3(6)7/h2H2,1H3,(H3,5,6)(H,8,9);1H2,(H,4,5)(H,6,7)
InChIKeyFWBIDPGIHSPSAY-UHFFFAOYSA-N
MW235.20 g/mol
LogP-1.56
Rot. Bonds4

About 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid

2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid (PubChem CID 139530070) has the molecular formula C7H13N3O6 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
PubChem CID139530070
Molecular FormulaC7H13N3O6
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
SMILESO=C(O)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C4H9N3O2.C3H4O4/c1-7(4(5)6)2-3(8)9;4-2(5)1-3(6)7/h2H2,1H3,(H3,5,6)(H,8,9);1H2,(H,4,5)(H,6,7)
InChIKeyFWBIDPGIHSPSAY-UHFFFAOYSA-N
XLogP-1.56
TPSA165.01 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid (CID 139530070) is 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid is O=C(O)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid?
The InChIKey is FWBIDPGIHSPSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2.C3H4O4/c1-7(4(5)6)2-3(8)9;4-2(5)1-3(6)7/h2H2,1H3,(H3,5,6)(H,8,9);1H2,(H,4,5)(H,6,7).
What are the key properties of 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid?
2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid has a molecular weight of 235.20 g/mol, XLogP of -1.56, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid is sourced from PubChem (CID 139530070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).