3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid

C10H20N4O4 — CID 174940284

IUPAC3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C10H20N4O4/c1-6(5-8(15)16)18-9(17)7(11)3-2-4-14-10(12)13/h6-7H,2-5,11H2,1H3,(H,15,16)(H4,12,13,14)/t6?,7-/m0/s1
InChIKeyLTNYICZYAKETFF-MLWJPKLSSA-N
MW260.29 g/mol
LogP-1.23
Rot. Bonds8

About 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid

3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid (PubChem CID 174940284) has the molecular formula C10H20N4O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid
PubChem CID174940284
Molecular FormulaC10H20N4O4
Molecular Weight260.29 g/mol
Exact Mass260.15
IUPAC Name3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C10H20N4O4/c1-6(5-8(15)16)18-9(17)7(11)3-2-4-14-10(12)13/h6-7H,2-5,11H2,1H3,(H,15,16)(H4,12,13,14)/t6?,7-/m0/s1
InChIKeyLTNYICZYAKETFF-MLWJPKLSSA-N
XLogP-1.23
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl chloride;zinc
CID 160575007
(3R)-3-amino-6-(diaminomethylideneamino)hexanoic acid
CID 54401739
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 18362551
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid?
The IUPAC name of 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid (CID 174940284) is 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid.
What is the SMILES notation for 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid?
The canonical SMILES for 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid is CC(CC(=O)O)OC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid?
The InChIKey is LTNYICZYAKETFF-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H20N4O4/c1-6(5-8(15)16)18-9(17)7(11)3-2-4-14-10(12)13/h6-7H,2-5,11H2,1H3,(H,15,16)(H4,12,13,14)/t6?,7-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid?
3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid has a molecular weight of 260.29 g/mol, XLogP of -1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid is sourced from PubChem (CID 174940284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).