3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid

C19H34N2O4 — CID 22490333

IUPAC3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid
SMILESCCCCCC(CC(=O)O)C(=O)NC(C(=O)N1CCCC1C)C(C)C
InChIInChI=1S/C19H34N2O4/c1-5-6-7-10-15(12-16(22)23)18(24)20-17(13(2)3)19(25)21-11-8-9-14(21)4/h13-15,17H,5-12H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyLHUVQWHEVKALLY-UHFFFAOYSA-N
MW354.49 g/mol
LogP2.81
Rot. Bonds10

About 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid

3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid (PubChem CID 22490333) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid
PubChem CID22490333
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid
SMILESCCCCCC(CC(=O)O)C(=O)NC(C(=O)N1CCCC1C)C(C)C
InChIInChI=1S/C19H34N2O4/c1-5-6-7-10-15(12-16(22)23)18(24)20-17(13(2)3)19(25)21-11-8-9-14(21)4/h13-15,17H,5-12H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyLHUVQWHEVKALLY-UHFFFAOYSA-N
XLogP2.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 10272260
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-hexadecanoic acid
CID 44302022
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-octadecanoic acid
CID 44302043
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-undecanoic acid
CID 44302327
(S)-N-((R)-1-Carboxy-2-cycloheptyl-ethyl)-3-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-succinamic acid
CID 44318100
(R)-2-((S)-3-Carboxy-2-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-propionylamino)-5-cyclohexyl-pentanoic acid
CID 44318110
(S)-N-((R)-1-Carboxy-2-cyclopentyl-ethyl)-3-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-succinamic acid
CID 44318124
(S)-N-((R)-1-Carboxy-2-cyclooctyl-ethyl)-3-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-succinamic acid
CID 44318139
6-Methyl-4-[2-(6-methyl-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-heptanoylamino)-propionylamino]-heptanoic acid
CID 44324966
(R)-3-((S)-1-Dimethylcarbamoyl-2,2-dimethyl-propylcarbamoyl)-heptanoic acid
CID 44345896
(2S,3R)-2-[[(2S)-1-[(2S,5S)-5-amino-4-oxo-2-propan-2-ylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 44419748
(4R)-6-methyl-4-(2-oxopentadecanoylamino)heptanoic acid
CID 10216120

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid?
The IUPAC name of 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid (CID 22490333) is 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid.
What is the SMILES notation for 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid?
The canonical SMILES for 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid is CCCCCC(CC(=O)O)C(=O)NC(C(=O)N1CCCC1C)C(C)C.
What is the InChIKey of 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid?
The InChIKey is LHUVQWHEVKALLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-5-6-7-10-15(12-16(22)23)18(24)20-17(13(2)3)19(25)21-11-8-9-14(21)4/h13-15,17H,5-12H2,1-4H3,(H,20,24)(H,22,23).
What are the key properties of 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid?
3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid has a molecular weight of 354.49 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid is sourced from PubChem (CID 22490333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).