2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid

C8H17NO11P2 — CID 102495456

IUPAC2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid
SMILESO=C(O)CN(CCCC(O)(P(=O)(O)O)P(=O)(O)O)CC(=O)O
InChIInChI=1S/C8H17NO11P2/c10-6(11)4-9(5-7(12)13)3-1-2-8(14,21(15,16)17)22(18,19)20/h14H,1-5H2,(H,10,11)(H,12,13)(H2,15,16,17)(H2,18,19,20)
InChIKeyGWARRAMVYAIITL-UHFFFAOYSA-N
MW365.17 g/mol
LogP-1.76
Rot. Bonds10

About 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid

2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid (PubChem CID 102495456) has the molecular formula C8H17NO11P2 and a molecular weight of 365.17 g/mol. Its IUPAC name is 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid
PubChem CID102495456
Molecular FormulaC8H17NO11P2
Molecular Weight365.17 g/mol
Exact Mass365.03
IUPAC Name2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid
SMILESO=C(O)CN(CCCC(O)(P(=O)(O)O)P(=O)(O)O)CC(=O)O
InChIInChI=1S/C8H17NO11P2/c10-6(11)4-9(5-7(12)13)3-1-2-8(14,21(15,16)17)22(18,19)20/h14H,1-5H2,(H,10,11)(H,12,13)(H2,15,16,17)(H2,18,19,20)
InChIKeyGWARRAMVYAIITL-UHFFFAOYSA-N
XLogP-1.76
TPSA213.13 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.17
LogP ≤ 5-1.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;dihydrate
CID 173117550
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
5-[bis(carboxymethyl)amino]pentanoic acid
CID 23422745
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
2-[(2-amino-2-oxoethyl)-(3-aminopropyl)amino]acetic acid
CID 107440465

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid (CID 102495456) is 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid is O=C(O)CN(CCCC(O)(P(=O)(O)O)P(=O)(O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid?
The InChIKey is GWARRAMVYAIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO11P2/c10-6(11)4-9(5-7(12)13)3-1-2-8(14,21(15,16)17)22(18,19)20/h14H,1-5H2,(H,10,11)(H,12,13)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid?
2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid has a molecular weight of 365.17 g/mol, XLogP of -1.76, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(4-hydroxy-4,4-diphosphonobutyl)amino]acetic acid is sourced from PubChem (CID 102495456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).