2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate

C5H17N2O14P3 — CID 175446715

IUPAC2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate
SMILESNC(CCC(=O)O)C(=O)O.NP(=O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H9NO4.H4NO3P.H4O7P2/c6-3(5(9)10)1-2-4(7)8;1-5(2,3)4;1-8(2,3)7-9(4,5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);(H4,1,2,3,4);(H2,1,2,3)(H2,4,5,6)
InChIKeyDDLRRYHJZKZWML-UHFFFAOYSA-N
MW422.11 g/mol
LogP-2.51
Rot. Bonds6

About 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate

2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate (PubChem CID 175446715) has the molecular formula C5H17N2O14P3 and a molecular weight of 422.11 g/mol. Its IUPAC name is 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate
PubChem CID175446715
Molecular FormulaC5H17N2O14P3
Molecular Weight422.11 g/mol
Exact Mass421.99
IUPAC Name2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate
SMILESNC(CCC(=O)O)C(=O)O.NP(=O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H9NO4.H4NO3P.H4O7P2/c6-3(5(9)10)1-2-4(7)8;1-5(2,3)4;1-8(2,3)7-9(4,5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);(H4,1,2,3,4);(H2,1,2,3)(H2,4,5,6)
InChIKeyDDLRRYHJZKZWML-UHFFFAOYSA-N
XLogP-2.51
TPSA308.46 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.11
LogP ≤ 5-2.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
CID 87553598
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
CID 87237505
CID 87237505
strontium;(2R)-2-aminopentanedioic acid;hydride
CID 173074924

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate?
The IUPAC name of 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate (CID 175446715) is 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate?
The canonical SMILES for 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate is NC(CCC(=O)O)C(=O)O.NP(=O)(O)O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate?
The InChIKey is DDLRRYHJZKZWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4.H4NO3P.H4O7P2/c6-3(5(9)10)1-2-4(7)8;1-5(2,3)4;1-8(2,3)7-9(4,5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);(H4,1,2,3,4);(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate?
2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate has a molecular weight of 422.11 g/mol, XLogP of -2.51, 6 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate is sourced from PubChem (CID 175446715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).