2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid

C17H30N4O3 — CID 54475219

IUPAC2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid
SMILESC/N=C(\N)N(C)CCCCCC=C(NC(=O)C1CC1(C)C)C(=O)O
InChIInChI=1S/C17H30N4O3/c1-17(2)11-12(17)14(22)20-13(15(23)24)9-7-5-6-8-10-21(4)16(18)19-3/h9,12H,5-8,10-11H2,1-4H3,(H2,18,19)(H,20,22)(H,23,24)
InChIKeyXLBUMKLZTDXRSC-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.55
Rot. Bonds9

About 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid

2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid (PubChem CID 54475219) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid
PubChem CID54475219
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid
SMILESC/N=C(\N)N(C)CCCCCC=C(NC(=O)C1CC1(C)C)C(=O)O
InChIInChI=1S/C17H30N4O3/c1-17(2)11-12(17)14(22)20-13(15(23)24)9-7-5-6-8-10-21(4)16(18)19-3/h9,12H,5-8,10-11H2,1-4H3,(H2,18,19)(H,20,22)(H,23,24)
InChIKeyXLBUMKLZTDXRSC-UHFFFAOYSA-N
XLogP1.55
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(4,5-Dihydro-1H-imidazol-2-ylamino)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-oct-2-enoic acid
CID 19878158
Z-8-[(Carboxymethyl)methylamino]-2-(2,2-dimethylcyclopropanecarboxamido)-2-octenoic acid
CID 44267586
8-Diethylamino-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-oct-2-enoic acid
CID 44267619
2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-8-ureido-oct-2-enoic acid
CID 44267634
10-Dimethylamino-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-dec-2-enoic acid
CID 44267674
7-(Carboxymethyl-methyl-amino)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid
CID 44267520
9-(Carboxymethyl-methyl-amino)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-non-2-enoic acid
CID 44267595
2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-8-formimidoylamino-oct-2-enoic acid
CID 44267600
8-Acetimidoylamino-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-oct-2-enoic acid
CID 44267682
{7-Carboxy-7-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-6-enyl}-trimethyl-ammonium
CID 118753798
8-Dimethylamino-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-oct-2-enoic acid
CID 13505576
7-Dimethylamino-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid
CID 44267527

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid?
The IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid (CID 54475219) is 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid.
What is the SMILES notation for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid?
The canonical SMILES for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid is C/N=C(\N)N(C)CCCCCC=C(NC(=O)C1CC1(C)C)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid?
The InChIKey is XLBUMKLZTDXRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-17(2)11-12(17)14(22)20-13(15(23)24)9-7-5-6-8-10-21(4)16(18)19-3/h9,12H,5-8,10-11H2,1-4H3,(H2,18,19)(H,20,22)(H,23,24).
What are the key properties of 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid?
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid has a molecular weight of 338.45 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid is sourced from PubChem (CID 54475219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).