2-aminopentanedioic acid;bis(butanedioic acid)

C13H21NO12 — CID 174955338

IUPAC2-aminopentanedioic acid;bis(butanedioic acid)
SMILESNC(CCC(=O)O)C(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H9NO4.2C4H6O4/c6-3(5(9)10)1-2-4(7)8;2*5-3(6)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);2*1-2H2,(H,5,6)(H,7,8)
InChIKeyQMJSDZTVHKRHEA-UHFFFAOYSA-N
MW383.31 g/mol
LogP-0.87
Rot. Bonds10

About 2-aminopentanedioic acid;bis(butanedioic acid)

2-aminopentanedioic acid;bis(butanedioic acid) (PubChem CID 174955338) has the molecular formula C13H21NO12 and a molecular weight of 383.31 g/mol. Its IUPAC name is 2-aminopentanedioic acid;bis(butanedioic acid).

Molecular Properties

Compound Name2-aminopentanedioic acid;bis(butanedioic acid)
PubChem CID174955338
Molecular FormulaC13H21NO12
Molecular Weight383.31 g/mol
Exact Mass383.11
IUPAC Name2-aminopentanedioic acid;bis(butanedioic acid)
SMILESNC(CCC(=O)O)C(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H9NO4.2C4H6O4/c6-3(5(9)10)1-2-4(7)8;2*5-3(6)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);2*1-2H2,(H,5,6)(H,7,8)
InChIKeyQMJSDZTVHKRHEA-UHFFFAOYSA-N
XLogP-0.87
TPSA249.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(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
2-aminopentanedioic acid;ethene
CID 134284547
2-aminopentanedioic acid;hydrazine;hydrate
CID 174836274

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;bis(butanedioic acid)?
The IUPAC name of 2-aminopentanedioic acid;bis(butanedioic acid) (CID 174955338) is 2-aminopentanedioic acid;bis(butanedioic acid).
What is the SMILES notation for 2-aminopentanedioic acid;bis(butanedioic acid)?
The canonical SMILES for 2-aminopentanedioic acid;bis(butanedioic acid) is NC(CCC(=O)O)C(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;bis(butanedioic acid)?
The InChIKey is QMJSDZTVHKRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4.2C4H6O4/c6-3(5(9)10)1-2-4(7)8;2*5-3(6)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);2*1-2H2,(H,5,6)(H,7,8).
What are the key properties of 2-aminopentanedioic acid;bis(butanedioic acid)?
2-aminopentanedioic acid;bis(butanedioic acid) has a molecular weight of 383.31 g/mol, XLogP of -0.87, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;bis(butanedioic acid) is sourced from PubChem (CID 174955338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).