[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate

C14H28N4O3 — CID 57060583

IUPAC[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate
SMILESCCCCCCCC(=O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)21-13(20)11(15)8-7-10-18-14(16)17/h11H,2-10,15H2,1H3,(H4,16,17,18)/t11-/m0/s1
InChIKeyGBXSDPOBICMZTH-NSHDSACASA-N
MW300.40 g/mol
LogP0.80
Rot. Bonds11

About [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate

[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate (PubChem CID 57060583) has the molecular formula C14H28N4O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate.

Molecular Properties

Compound Name[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate
PubChem CID57060583
Molecular FormulaC14H28N4O3
Molecular Weight300.40 g/mol
Exact Mass300.22
IUPAC Name[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate
SMILESCCCCCCCC(=O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)21-13(20)11(15)8-7-10-18-14(16)17/h11H,2-10,15H2,1H3,(H4,16,17,18)/t11-/m0/s1
InChIKeyGBXSDPOBICMZTH-NSHDSACASA-N
XLogP0.80
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87730101
[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
CID 11751871
[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate
CID 101365743
[(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
CID 101365740
[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride
CID 11751870
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
(2S)-2-amino-5-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-5-oxopentanoic acid
CID 57044405
[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate?
The IUPAC name of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate (CID 57060583) is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate.
What is the SMILES notation for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate?
The canonical SMILES for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate is CCCCCCCC(=O)OC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate?
The InChIKey is GBXSDPOBICMZTH-NSHDSACASA-N. The full InChI is InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)21-13(20)11(15)8-7-10-18-14(16)17/h11H,2-10,15H2,1H3,(H4,16,17,18)/t11-/m0/s1.
What are the key properties of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate?
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate has a molecular weight of 300.40 g/mol, XLogP of 0.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate is sourced from PubChem (CID 57060583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).