2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid

C13H26N4O9S — CID 174295124

IUPAC2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid
SMILESNC(=O)CCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/C5H10N2O3.C5H9NO4.C3H7NO2S/c2*6-3(5(9)10)1-2-4(7)8;4-2(1-7)3(5)6/h3H,1-2,6H2,(H2,7,8)(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2,7H,1,4H2,(H,5,6)
InChIKeyZCFQWRXXZZKKNQ-UHFFFAOYSA-N
MW414.44 g/mol
LogP-2.74
Rot. Bonds10

About 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid

2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid (PubChem CID 174295124) has the molecular formula C13H26N4O9S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid.

Molecular Properties

Compound Name2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid
PubChem CID174295124
Molecular FormulaC13H26N4O9S
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid
SMILESNC(=O)CCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/C5H10N2O3.C5H9NO4.C3H7NO2S/c2*6-3(5(9)10)1-2-4(7)8;4-2(1-7)3(5)6/h3H,1-2,6H2,(H2,7,8)(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2,7H,1,4H2,(H,5,6)
InChIKeyZCFQWRXXZZKKNQ-UHFFFAOYSA-N
XLogP-2.74
TPSA270.35 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 5-2.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-aminoacetic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid
CID 22595067
(2S)-2-aminopentanedioic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 22791125
bis(2-aminopentanedioic acid);2,5-diamino-5-oxopentanoic acid
CID 134265308
(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol
CID 174328641
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2,5-bis(15N)(azanyl)-5-oxopentanoic acid
CID 87103617
2,5-diamino-5-oxopentanoic acid
CID 738
aluminum 2,5-diamino-5-oxopentanoic acid
CID 20532187
2,5-diamino-5-oxopentanoic acid;dihydrochloride
CID 174895279
2,5-diamino-5-oxopentanoic acid;dihydrate
CID 174966770
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid?
The IUPAC name of 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid (CID 174295124) is 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid.
What is the SMILES notation for 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid?
The canonical SMILES for 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid is NC(=O)CCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(CS)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid?
The InChIKey is ZCFQWRXXZZKKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O3.C5H9NO4.C3H7NO2S/c2*6-3(5(9)10)1-2-4(7)8;4-2(1-7)3(5)6/h3H,1-2,6H2,(H2,7,8)(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2,7H,1,4H2,(H,5,6).
What are the key properties of 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid?
2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid has a molecular weight of 414.44 g/mol, XLogP of -2.74, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 174295124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).