2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid

C18H40N8O11 — CID 174531245

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)O.NC(=O)CCC(N)C(=O)O.NC(CO)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C6H14N4O2.C5H10N2O3.C4H9NO3.C3H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)
InChIKeyHJXRUMPIEAYMTO-UHFFFAOYSA-N
MW544.56 g/mol
LogP-5.71
Rot. Bonds13

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid (PubChem CID 174531245) has the molecular formula C18H40N8O11 and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid
PubChem CID174531245
Molecular FormulaC18H40N8O11
Molecular Weight544.56 g/mol
Exact Mass544.28
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)O.NC(=O)CCC(N)C(=O)O.NC(CO)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C6H14N4O2.C5H10N2O3.C4H9NO3.C3H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)
InChIKeyHJXRUMPIEAYMTO-UHFFFAOYSA-N
XLogP-5.71
TPSA401.23 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 5-5.71
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 87266473
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 158065697
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 3081032
2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate
CID 175147210
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid (CID 174531245) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid is CC(O)C(N)C(=O)O.NC(=O)CCC(N)C(=O)O.NC(CO)C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid?
The InChIKey is HJXRUMPIEAYMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2.C5H10N2O3.C4H9NO3.C3H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid has a molecular weight of 544.56 g/mol, XLogP of -5.71, 13 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 174531245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).