ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride

C8H20Cl2N4O2 — CID 45073230

IUPACethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
SMILESCCOC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C8H18N4O2.2ClH/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;;/h6H,2-5,9H2,1H3,(H4,10,11,12);2*1H/t6-;;/m0../s1
InChIKeyRPFXMGGIQREZOH-ILKKLZGPSA-N
MW275.18 g/mol
LogP-0.23
Rot. Bonds6

About ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride

ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride (PubChem CID 45073230) has the molecular formula C8H20Cl2N4O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
PubChem CID45073230
Molecular FormulaC8H20Cl2N4O2
Molecular Weight275.18 g/mol
Exact Mass274.10
IUPAC Nameethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
SMILESCCOC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C8H18N4O2.2ClH/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;;/h6H,2-5,9H2,1H3,(H4,10,11,12);2*1H/t6-;;/m0../s1
InChIKeyRPFXMGGIQREZOH-ILKKLZGPSA-N
XLogP-0.23
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
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 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
ethyl 2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoate
CID 176570974
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
trideuteriomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 166484368
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 90331954
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
CID 141184905
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
The IUPAC name of ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride (CID 45073230) is ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride is CCOC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.
What is the InChIKey of ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
The InChIKey is RPFXMGGIQREZOH-ILKKLZGPSA-N. The full InChI is InChI=1S/C8H18N4O2.2ClH/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;;/h6H,2-5,9H2,1H3,(H4,10,11,12);2*1H/t6-;;/m0../s1.
What are the key properties of ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride has a molecular weight of 275.18 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride is sourced from PubChem (CID 45073230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).