tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride

C10H24Cl2N4O2 — CID 66575041

IUPACtert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C10H22N4O2.2ClH/c1-10(2,3)16-8(15)7(11)5-4-6-14-9(12)13;;/h7H,4-6,11H2,1-3H3,(H4,12,13,14);2*1H/t7-;;/m0../s1
InChIKeyQTFOKKSRMYGTQT-KLXURFKVSA-N
MW303.23 g/mol
LogP0.55
Rot. Bonds5

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

tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride (PubChem CID 66575041) has the molecular formula C10H24Cl2N4O2 and a molecular weight of 303.23 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
PubChem CID66575041
Molecular FormulaC10H24Cl2N4O2
Molecular Weight303.23 g/mol
Exact Mass302.13
IUPAC Nametert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C10H22N4O2.2ClH/c1-10(2,3)16-8(15)7(11)5-4-6-14-9(12)13;;/h7H,4-6,11H2,1-3H3,(H4,12,13,14);2*1H/t7-;;/m0../s1
InChIKeyQTFOKKSRMYGTQT-KLXURFKVSA-N
XLogP0.55
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 50.55
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

tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
tert-butyl (2S)-2-amino-5-azidopentanoate
CID 150134039
trideuteriomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 166484368
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
The IUPAC name of tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride (CID 66575041) is tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
The canonical SMILES for tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride is CC(C)(C)OC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.
What is the InChIKey of tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
The InChIKey is QTFOKKSRMYGTQT-KLXURFKVSA-N. The full InChI is InChI=1S/C10H22N4O2.2ClH/c1-10(2,3)16-8(15)7(11)5-4-6-14-9(12)13;;/h7H,4-6,11H2,1-3H3,(H4,12,13,14);2*1H/t7-;;/m0../s1.
What are the key properties of tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride?
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride has a molecular weight of 303.23 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride is sourced from PubChem (CID 66575041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).