3-(carboxymethylamino)-3,3-diphosphonopropanoic acid

C5H11NO10P2 — CID 54364887

IUPAC3-(carboxymethylamino)-3,3-diphosphonopropanoic acid
SMILESO=C(O)CNC(CC(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H11NO10P2/c7-3(8)1-5(17(11,12)13,18(14,15)16)6-2-4(9)10/h6H,1-2H2,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyUPCDUBWKXUAJRC-UHFFFAOYSA-N
MW307.09 g/mol
LogP-1.86
Rot. Bonds7

About 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid

3-(carboxymethylamino)-3,3-diphosphonopropanoic acid (PubChem CID 54364887) has the molecular formula C5H11NO10P2 and a molecular weight of 307.09 g/mol. Its IUPAC name is 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid.

Molecular Properties

Compound Name3-(carboxymethylamino)-3,3-diphosphonopropanoic acid
PubChem CID54364887
Molecular FormulaC5H11NO10P2
Molecular Weight307.09 g/mol
Exact Mass306.99
IUPAC Name3-(carboxymethylamino)-3,3-diphosphonopropanoic acid
SMILESO=C(O)CNC(CC(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H11NO10P2/c7-3(8)1-5(17(11,12)13,18(14,15)16)6-2-4(9)10/h6H,1-2H2,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyUPCDUBWKXUAJRC-UHFFFAOYSA-N
XLogP-1.86
TPSA201.69 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.09
LogP ≤ 5-1.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(carboxymethylamino)-3,3-diphosphonopropanoic 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-(phosphonoamino)acetic acid;phosphoric acid
CID 175394349
2-phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 12543052
4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
CID 87620822
2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid
CID 21245624
2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid
CID 54524279
azane;2-(phosphonomethylamino)acetic acid
CID 11615303
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
sodium;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid;hydride
CID 173228651
calcium;hydride;2-(phosphonomethylamino)acetic acid
CID 173098148
2-(carboxymethylamino)acetic acid
CID 8897
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;hydrochloride
CID 22311667

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid?
The IUPAC name of 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid (CID 54364887) is 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid.
What is the SMILES notation for 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid?
The canonical SMILES for 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid is O=C(O)CNC(CC(=O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid?
The InChIKey is UPCDUBWKXUAJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO10P2/c7-3(8)1-5(17(11,12)13,18(14,15)16)6-2-4(9)10/h6H,1-2H2,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16).
What are the key properties of 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid?
3-(carboxymethylamino)-3,3-diphosphonopropanoic acid has a molecular weight of 307.09 g/mol, XLogP of -1.86, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylamino)-3,3-diphosphonopropanoic acid is sourced from PubChem (CID 54364887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).