2-[diphosphonomethyl(methyl)amino]butanedioic acid

C6H13NO10P2 — CID 74933579

IUPAC2-[diphosphonomethyl(methyl)amino]butanedioic acid
SMILESCN(C(CC(=O)O)C(=O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H13NO10P2/c1-7(3(5(10)11)2-4(8)9)6(18(12,13)14)19(15,16)17/h3,6H,2H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyVMSJBJKSLZOBJT-UHFFFAOYSA-N
MW321.12 g/mol
LogP-1.51
Rot. Bonds7

About 2-[diphosphonomethyl(methyl)amino]butanedioic acid

2-[diphosphonomethyl(methyl)amino]butanedioic acid (PubChem CID 74933579) has the molecular formula C6H13NO10P2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 2-[diphosphonomethyl(methyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[diphosphonomethyl(methyl)amino]butanedioic acid
PubChem CID74933579
Molecular FormulaC6H13NO10P2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name2-[diphosphonomethyl(methyl)amino]butanedioic acid
SMILESCN(C(CC(=O)O)C(=O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H13NO10P2/c1-7(3(5(10)11)2-4(8)9)6(18(12,13)14)19(15,16)17/h3,6H,2H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyVMSJBJKSLZOBJT-UHFFFAOYSA-N
XLogP-1.51
TPSA192.90 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.12
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[diphosphonomethyl(methyl)amino]butanedioic 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-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
CID 87974974
2-[amino(carbamoyl)amino]butanedioic acid
CID 174439838
2-methyl-3-phosphonopentanedioic acid
CID 19107762
2-[methyl(phosphono)amino]butanoic acid
CID 175198290
2-(N,2,4,5-tetramethylanilino)butanedioic acid
CID 115144332
2-[3,3-dimethylbutyl(methyl)amino]butanedioic acid
CID 115144476
3,3-bis(dimethylphosphoryl)propanoic acid
CID 155820609
N,N-dimethylmethanamine;2-phosphonoacetic acid
CID 174478307
(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
CID 139720141
2-(N-propanoylanilino)butanedioic acid
CID 174719289
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
3-methoxy-3-phosphonopropanoic acid
CID 88757253

Frequently Asked Questions

What is the IUPAC name of 2-[diphosphonomethyl(methyl)amino]butanedioic acid?
The IUPAC name of 2-[diphosphonomethyl(methyl)amino]butanedioic acid (CID 74933579) is 2-[diphosphonomethyl(methyl)amino]butanedioic acid.
What is the SMILES notation for 2-[diphosphonomethyl(methyl)amino]butanedioic acid?
The canonical SMILES for 2-[diphosphonomethyl(methyl)amino]butanedioic acid is CN(C(CC(=O)O)C(=O)O)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-[diphosphonomethyl(methyl)amino]butanedioic acid?
The InChIKey is VMSJBJKSLZOBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO10P2/c1-7(3(5(10)11)2-4(8)9)6(18(12,13)14)19(15,16)17/h3,6H,2H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17).
What are the key properties of 2-[diphosphonomethyl(methyl)amino]butanedioic acid?
2-[diphosphonomethyl(methyl)amino]butanedioic acid has a molecular weight of 321.12 g/mol, XLogP of -1.51, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diphosphonomethyl(methyl)amino]butanedioic acid is sourced from PubChem (CID 74933579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).