ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate

C8H22N4O4 — CID 175283381

IUPACethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
SMILESCCOC(=O)C(N)CCCN=C(N)N.O.O
InChIInChI=1S/C8H18N4O2.2H2O/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;;/h6H,2-5,9H2,1H3,(H4,10,11,12);2*1H2
InChIKeyIMPVUNWWXQAYBW-UHFFFAOYSA-N
MW238.29 g/mol
LogP-2.72
Rot. Bonds6

About ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate

ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate (PubChem CID 175283381) has the molecular formula C8H22N4O4 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate.

Molecular Properties

Compound Nameethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
PubChem CID175283381
Molecular FormulaC8H22N4O4
Molecular Weight238.29 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
SMILESCCOC(=O)C(N)CCCN=C(N)N.O.O
InChIInChI=1S/C8H18N4O2.2H2O/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;;/h6H,2-5,9H2,1H3,(H4,10,11,12);2*1H2
InChIKeyIMPVUNWWXQAYBW-UHFFFAOYSA-N
XLogP-2.72
TPSA179.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-2.72
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 (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
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
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate
CID 57060583
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 90331954
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate?
The IUPAC name of ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate (CID 175283381) is ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate.
What is the SMILES notation for ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate?
The canonical SMILES for ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate is CCOC(=O)C(N)CCCN=C(N)N.O.O.
What is the InChIKey of ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate?
The InChIKey is IMPVUNWWXQAYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O2.2H2O/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;;/h6H,2-5,9H2,1H3,(H4,10,11,12);2*1H2.
What are the key properties of ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate?
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate has a molecular weight of 238.29 g/mol, XLogP of -2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate is sourced from PubChem (CID 175283381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).