chloro 2-amino-5-(1-aminobutylideneamino)pentanoate

C9H18ClN3O2 — CID 53394744

IUPACchloro 2-amino-5-(1-aminobutylideneamino)pentanoate
SMILESCCC/C(N)=N\CCCC(N)C(=O)OCl
InChIInChI=1S/C9H18ClN3O2/c1-2-4-8(12)13-6-3-5-7(11)9(14)15-10/h7H,2-6,11H2,1H3,(H2,12,13)
InChIKeyHICULVOPJMRQHX-UHFFFAOYSA-N
MW235.71 g/mol
LogP0.95
Rot. Bonds7

About chloro 2-amino-5-(1-aminobutylideneamino)pentanoate

chloro 2-amino-5-(1-aminobutylideneamino)pentanoate (PubChem CID 53394744) has the molecular formula C9H18ClN3O2 and a molecular weight of 235.71 g/mol. Its IUPAC name is chloro 2-amino-5-(1-aminobutylideneamino)pentanoate.

Molecular Properties

Compound Namechloro 2-amino-5-(1-aminobutylideneamino)pentanoate
PubChem CID53394744
Molecular FormulaC9H18ClN3O2
Molecular Weight235.71 g/mol
Exact Mass235.11
IUPAC Namechloro 2-amino-5-(1-aminobutylideneamino)pentanoate
SMILESCCC/C(N)=N\CCCC(N)C(=O)OCl
InChIInChI=1S/C9H18ClN3O2/c1-2-4-8(12)13-6-3-5-7(11)9(14)15-10/h7H,2-6,11H2,1H3,(H2,12,13)
InChIKeyHICULVOPJMRQHX-UHFFFAOYSA-N
XLogP0.95
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
(2S)-2-amino-5-(1-aminopropylideneamino)pentanoic acid;hydrochloride
CID 90470185
ethyl 2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoate
CID 176570974
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093
(2S)-2-amino-5-[(1-amino-2-propylsulfanylethylidene)amino]pentanoic acid;dihydrochloride
CID 45379044
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate
CID 57060583
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 90331954
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747

Frequently Asked Questions

What is the IUPAC name of chloro 2-amino-5-(1-aminobutylideneamino)pentanoate?
The IUPAC name of chloro 2-amino-5-(1-aminobutylideneamino)pentanoate (CID 53394744) is chloro 2-amino-5-(1-aminobutylideneamino)pentanoate.
What is the SMILES notation for chloro 2-amino-5-(1-aminobutylideneamino)pentanoate?
The canonical SMILES for chloro 2-amino-5-(1-aminobutylideneamino)pentanoate is CCC/C(N)=N\CCCC(N)C(=O)OCl.
What is the InChIKey of chloro 2-amino-5-(1-aminobutylideneamino)pentanoate?
The InChIKey is HICULVOPJMRQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN3O2/c1-2-4-8(12)13-6-3-5-7(11)9(14)15-10/h7H,2-6,11H2,1H3,(H2,12,13).
What are the key properties of chloro 2-amino-5-(1-aminobutylideneamino)pentanoate?
chloro 2-amino-5-(1-aminobutylideneamino)pentanoate has a molecular weight of 235.71 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-amino-5-(1-aminobutylideneamino)pentanoate is sourced from PubChem (CID 53394744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).