[3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate

C12H24IN6O2- — CID 163812476

IUPAC[3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate
SMILESC=N[I-]N(N)C(C)(C)C(N)(N=C)C(C)(C)OC(=O)C(=C)N
InChIInChI=1S/C12H24IN6O2/c1-8(14)9(20)21-11(4,5)12(15,17-6)10(2,3)19(16)13-18-7/h1,6-7,14-16H2,2-5H3/q-1
InChIKeyMPIOTCIHODIIJO-UHFFFAOYSA-N
MW411.27 g/mol
LogP-3.29
Rot. Bonds8

About [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate

[3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate (PubChem CID 163812476) has the molecular formula C12H24IN6O2- and a molecular weight of 411.27 g/mol. Its IUPAC name is [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate.

Molecular Properties

Compound Name[3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate
PubChem CID163812476
Molecular FormulaC12H24IN6O2-
Molecular Weight411.27 g/mol
Exact Mass411.10
IUPAC Name[3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate
SMILESC=N[I-]N(N)C(C)(C)C(N)(N=C)C(C)(C)OC(=O)C(=C)N
InChIInChI=1S/C12H24IN6O2/c1-8(14)9(20)21-11(4,5)12(15,17-6)10(2,3)19(16)13-18-7/h1,6-7,14-16H2,2-5H3/q-1
InChIKeyMPIOTCIHODIIJO-UHFFFAOYSA-N
XLogP-3.29
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 5-3.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
CID 173041464
3-amino-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)butanoic acid
CID 87528916
[2-methyl-3,3-bis(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 142750800
(3-amino-2,3-dimethylbutan-2-yl) acetate
CID 163657238
tert-butyl 2-(methylideneamino)propanoate
CID 53443512
[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
CID 163877430
methylamino 2-aminoprop-2-enoate
CID 155065198
[(2S)-2-(dimethylamino)butan-2-yl] carbamate
CID 140545374
3-carbamoyloxy-2,2,3-trimethylbutanoic acid
CID 163692973
2-amino-3-hydroxy-2-methylbut-3-enoic acid
CID 155265357
N,N-diamino-2,3-dimethyl-3-(methylideneamino)butan-2-amine
CID 163872694
tert-butyl (NZ)-N-(aminomethylidene)carbamate
CID 82467777

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate?
The IUPAC name of [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate (CID 163812476) is [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate.
What is the SMILES notation for [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate?
The canonical SMILES for [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate is C=N[I-]N(N)C(C)(C)C(N)(N=C)C(C)(C)OC(=O)C(=C)N.
What is the InChIKey of [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate?
The InChIKey is MPIOTCIHODIIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24IN6O2/c1-8(14)9(20)21-11(4,5)12(15,17-6)10(2,3)19(16)13-18-7/h1,6-7,14-16H2,2-5H3/q-1.
What are the key properties of [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate?
[3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate has a molecular weight of 411.27 g/mol, XLogP of -3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[amino-(methylideneamino)iodanuidylamino]-2,4-dimethyl-3-(methylideneamino)pentan-2-yl] 2-aminoprop-2-enoate is sourced from PubChem (CID 163812476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).