2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid

C10H15N3O8 — CID 123399343

IUPAC2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid
SMILES[H]/N=C(\N)N(C)CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H15N3O8/c1-13(9(11)12)4-7(18)21-10(8(19)20,2-5(14)15)3-6(16)17/h2-4H2,1H3,(H3,11,12)(H,14,15)(H,16,17)(H,19,20)
InChIKeyYXXZBTVGCIZGGK-UHFFFAOYSA-N
MW305.24 g/mol
LogP-1.87
Rot. Bonds8

About 2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid

2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 123399343) has the molecular formula C10H15N3O8 and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID123399343
Molecular FormulaC10H15N3O8
Molecular Weight305.24 g/mol
Exact Mass305.09
IUPAC Name2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid
SMILES[H]/N=C(\N)N(C)CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H15N3O8/c1-13(9(11)12)4-7(18)21-10(8(19)20,2-5(14)15)3-6(16)17/h2-4H2,1H3,(H3,11,12)(H,14,15)(H,16,17)(H,19,20)
InChIKeyYXXZBTVGCIZGGK-UHFFFAOYSA-N
XLogP-1.87
TPSA191.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid (CID 123399343) is 2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid is [H]/N=C(\N)N(C)CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is YXXZBTVGCIZGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O8/c1-13(9(11)12)4-7(18)21-10(8(19)20,2-5(14)15)3-6(16)17/h2-4H2,1H3,(H3,11,12)(H,14,15)(H,16,17)(H,19,20).
What are the key properties of 2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid?
2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 305.24 g/mol, XLogP of -1.87, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 123399343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).