bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid

C20H36N4O15 — CID 158953079

IUPACbis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid
SMILESNCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C5H12N2O2.2C5H9NO4.C5H6O5/c6-3-1-2-4(7)5(8)9;3*6-3(5(9)10)1-2-4(7)8/h4H,1-3,6-7H2,(H,8,9);2*3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10)/t4-;2*3-;/m000./s1
InChIKeyJLRCTNWUNXYQBI-IIFNIELVSA-N
MW572.52 g/mol
LogP-2.83
Rot. Bonds16

About bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid

bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid (PubChem CID 158953079) has the molecular formula C20H36N4O15 and a molecular weight of 572.52 g/mol. Its IUPAC name is bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid.

Molecular Properties

Compound Namebis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid
PubChem CID158953079
Molecular FormulaC20H36N4O15
Molecular Weight572.52 g/mol
Exact Mass572.22
IUPAC Namebis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid
SMILESNCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C5H12N2O2.2C5H9NO4.C5H6O5/c6-3-1-2-4(7)5(8)9;3*6-3(5(9)10)1-2-4(7)8/h4H,1-3,6-7H2,(H,8,9);2*3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10)/t4-;2*3-;/m000./s1
InChIKeyJLRCTNWUNXYQBI-IIFNIELVSA-N
XLogP-2.83
TPSA382.25 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 5-2.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanedioic acid;2,5-diaminopentanoic acid
CID 22007993
2,6-diaminoheptanedioic acid;2-oxopentanedioic acid
CID 138506227
2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid
CID 160842608
bis(butanedioic acid);2,6-diaminohexanoic acid
CID 87800370
6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
CID 159223859
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid
CID 175329719
2-aminohexanedioic acid;2-oxohexanedioic acid
CID 175488251
zinc 2,5-diaminopentanoic acid
CID 56838280
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
cerium;(2R)-2,5-diaminopentanoic acid
CID 175036694

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid?
The IUPAC name of bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid (CID 158953079) is bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid.
What is the SMILES notation for bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid?
The canonical SMILES for bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid is NCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O.
What is the InChIKey of bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid?
The InChIKey is JLRCTNWUNXYQBI-IIFNIELVSA-N. The full InChI is InChI=1S/C5H12N2O2.2C5H9NO4.C5H6O5/c6-3-1-2-4(7)5(8)9;3*6-3(5(9)10)1-2-4(7)8/h4H,1-3,6-7H2,(H,8,9);2*3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10)/t4-;2*3-;/m000./s1.
What are the key properties of bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid?
bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid has a molecular weight of 572.52 g/mol, XLogP of -2.83, 16 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid is sourced from PubChem (CID 158953079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).