(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)

C14H25N3O12 — CID 87733347

IUPAC(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/2C5H9NO4.C4H7NO4/c2*6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7/h2*3H,1-2,6H2,(H,7,8)(H,9,10);2H,1,5H2,(H,6,7)(H,8,9)/t2*3-;2-/m000/s1
InChIKeyVCDFXVNLRNAZHJ-SYMLPCKFSA-N
MW427.36 g/mol
LogP-2.60
Rot. Bonds11

About (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)

(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid) (PubChem CID 87733347) has the molecular formula C14H25N3O12 and a molecular weight of 427.36 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid).

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
PubChem CID87733347
Molecular FormulaC14H25N3O12
Molecular Weight427.36 g/mol
Exact Mass427.14
IUPAC Name(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/2C5H9NO4.C4H7NO4/c2*6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7/h2*3H,1-2,6H2,(H,7,8)(H,9,10);2H,1,5H2,(H,6,7)(H,8,9)/t2*3-;2-/m000/s1
InChIKeyVCDFXVNLRNAZHJ-SYMLPCKFSA-N
XLogP-2.60
TPSA301.86 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 5-2.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
2-aminoacetic acid;2-aminobutanedioic acid;2-aminopentanedioic acid
CID 88786935
2-aminobutanedioic acid;2-aminopentanedioic acid;2-aminopropanoic acid
CID 175609716
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)?
The IUPAC name of (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid) (CID 87733347) is (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid).
What is the SMILES notation for (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)?
The canonical SMILES for (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid) is N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)?
The InChIKey is VCDFXVNLRNAZHJ-SYMLPCKFSA-N. The full InChI is InChI=1S/2C5H9NO4.C4H7NO4/c2*6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7/h2*3H,1-2,6H2,(H,7,8)(H,9,10);2H,1,5H2,(H,6,7)(H,8,9)/t2*3-;2-/m000/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)?
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid) has a molecular weight of 427.36 g/mol, XLogP of -2.60, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid) is sourced from PubChem (CID 87733347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).