(2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)

C13H25N5O10 — CID 87695022

IUPAC(2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)
SMILESNC(=O)C[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.2C4H8N2O3/c6-3(5(9)10)1-2-4(7)8;2*5-2(4(8)9)1-3(6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);2*2H,1,5H2,(H2,6,7)(H,8,9)/t3-;2*2-/m000/s1
InChIKeyJDAQTUOCYKAESH-CZIDNERZSA-N
MW411.37 g/mol
LogP-4.19
Rot. Bonds10

About (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)

(2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid) (PubChem CID 87695022) has the molecular formula C13H25N5O10 and a molecular weight of 411.37 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid).

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)
PubChem CID87695022
Molecular FormulaC13H25N5O10
Molecular Weight411.37 g/mol
Exact Mass411.16
IUPAC Name(2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)
SMILESNC(=O)C[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.2C4H8N2O3/c6-3(5(9)10)1-2-4(7)8;2*5-2(4(8)9)1-3(6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);2*2H,1,5H2,(H2,6,7)(H,8,9)/t3-;2*2-/m000/s1
InChIKeyJDAQTUOCYKAESH-CZIDNERZSA-N
XLogP-4.19
TPSA313.44 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 5-4.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-aminopentanedioic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 22791125
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
bis(2-aminopentanedioic acid);2,5-diamino-5-oxopentanoic acid
CID 134265308
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminoacetamide;(2S)-2-aminopentanedioic acid
CID 88807329
(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;bis(butanedioic acid)
CID 174955338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)?
The IUPAC name of (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid) (CID 87695022) is (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid).
What is the SMILES notation for (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)?
The canonical SMILES for (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid) is NC(=O)C[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)?
The InChIKey is JDAQTUOCYKAESH-CZIDNERZSA-N. The full InChI is InChI=1S/C5H9NO4.2C4H8N2O3/c6-3(5(9)10)1-2-4(7)8;2*5-2(4(8)9)1-3(6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);2*2H,1,5H2,(H2,6,7)(H,8,9)/t3-;2*2-/m000/s1.
What are the key properties of (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)?
(2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid) has a molecular weight of 411.37 g/mol, XLogP of -4.19, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid) is sourced from PubChem (CID 87695022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).