(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate

C5H13NO11P2 — CID 87553598

IUPAC(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H9NO4.H4O7P2/c6-3(5(9)10)1-2-4(7)8;1-8(2,3)7-9(4,5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);(H2,1,2,3)(H2,4,5,6)/t3-;/m0./s1
InChIKeyKPHXTWZHYZAZCR-DFWYDOINSA-N
MW325.10 g/mol
LogP-1.55
Rot. Bonds6

About (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate

(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate (PubChem CID 87553598) has the molecular formula C5H13NO11P2 and a molecular weight of 325.10 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
PubChem CID87553598
Molecular FormulaC5H13NO11P2
Molecular Weight325.10 g/mol
Exact Mass325.00
IUPAC Name(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H9NO4.H4O7P2/c6-3(5(9)10)1-2-4(7)8;1-8(2,3)7-9(4,5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);(H2,1,2,3)(H2,4,5,6)/t3-;/m0./s1
InChIKeyKPHXTWZHYZAZCR-DFWYDOINSA-N
XLogP-1.55
TPSA224.91 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.10
LogP ≤ 5-1.55
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

2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate
CID 175446715
(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;trihydrochloride
CID 140679884
(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
strontium;(2R)-2-aminopentanedioic acid;hydride
CID 173074924
potassium;2-aminopentanedioic acid;hydride
CID 173070457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate?
The IUPAC name of (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate (CID 87553598) is (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate?
The canonical SMILES for (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate is N[C@@H](CCC(=O)O)C(=O)O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate?
The InChIKey is KPHXTWZHYZAZCR-DFWYDOINSA-N. The full InChI is InChI=1S/C5H9NO4.H4O7P2/c6-3(5(9)10)1-2-4(7)8;1-8(2,3)7-9(4,5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);(H2,1,2,3)(H2,4,5,6)/t3-;/m0./s1.
What are the key properties of (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate?
(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate has a molecular weight of 325.10 g/mol, XLogP of -1.55, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate is sourced from PubChem (CID 87553598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).