ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate

C9H20N4O2 — CID 22840792

IUPACethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate
SMILESCCOC(=O)[C@H](N)CC(C)CN=C(N)N
InChIInChI=1S/C9H20N4O2/c1-3-15-8(14)7(10)4-6(2)5-13-9(11)12/h6-7H,3-5,10H2,1-2H3,(H4,11,12,13)/t6?,7-/m1/s1
InChIKeyYZDHQCZAFMZHQL-COBSHVIPSA-N
MW216.28 g/mol
LogP-0.82
Rot. Bonds6

About ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate

ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate (PubChem CID 22840792) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate
PubChem CID22840792
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Nameethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate
SMILESCCOC(=O)[C@H](N)CC(C)CN=C(N)N
InChIInChI=1S/C9H20N4O2/c1-3-15-8(14)7(10)4-6(2)5-13-9(11)12/h6-7H,3-5,10H2,1-2H3,(H4,11,12,13)/t6?,7-/m1/s1
InChIKeyYZDHQCZAFMZHQL-COBSHVIPSA-N
XLogP-0.82
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate
CID 57189419
ethyl (2S)-2-amino-4-methylhexanoate
CID 86635246
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
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
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322
ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride
CID 174735875
(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid
CID 87499595
(2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
CID 90787116
2-(2-propylpentyl)guanidine
CID 174332322
ethyl (2S)-2-amino-3-propan-2-yloxypropanoate
CID 94053176

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate?
The IUPAC name of ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate (CID 22840792) is ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate.
What is the SMILES notation for ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate?
The canonical SMILES for ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate is CCOC(=O)[C@H](N)CC(C)CN=C(N)N.
What is the InChIKey of ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate?
The InChIKey is YZDHQCZAFMZHQL-COBSHVIPSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-3-15-8(14)7(10)4-6(2)5-13-9(11)12/h6-7H,3-5,10H2,1-2H3,(H4,11,12,13)/t6?,7-/m1/s1.
What are the key properties of ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate?
ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate has a molecular weight of 216.28 g/mol, XLogP of -0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate is sourced from PubChem (CID 22840792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).