2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid

C6H13NO10P2 — CID 90023762

IUPAC2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid
SMILESO=C(O)CN(CP(=O)(O)O)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H13NO10P2/c8-5(9)1-7(3-19(15,16)17)4(6(10)11)2-18(12,13)14/h4H,1-3H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyRYEAGJQBCRIFAX-UHFFFAOYSA-N
MW321.12 g/mol
LogP-1.86
Rot. Bonds8

About 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid

2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid (PubChem CID 90023762) has the molecular formula C6H13NO10P2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid
PubChem CID90023762
Molecular FormulaC6H13NO10P2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid
SMILESO=C(O)CN(CP(=O)(O)O)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H13NO10P2/c8-5(9)1-7(3-19(15,16)17)4(6(10)11)2-18(12,13)14/h4H,1-3H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyRYEAGJQBCRIFAX-UHFFFAOYSA-N
XLogP-1.86
TPSA192.90 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.12
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790
2,5-bis[bis(phosphonomethyl)amino]pentanoic acid
CID 22924885
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid
CID 87463549
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
trisodium;(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropanoic acid
CID 91979731
(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
CID 87463060
2-[carboxymethyl(phosphonomethyl)amino]acetic acid;iron(2+)
CID 85470348

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid (CID 90023762) is 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid is O=C(O)CN(CP(=O)(O)O)C(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid?
The InChIKey is RYEAGJQBCRIFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO10P2/c8-5(9)1-7(3-19(15,16)17)4(6(10)11)2-18(12,13)14/h4H,1-3H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17).
What are the key properties of 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid?
2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid has a molecular weight of 321.12 g/mol, XLogP of -1.86, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 90023762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).