3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid

C16H30N2O4 — CID 122005126

IUPAC3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCCCOC1CC(NC(=O)N(C)CC(C)C(=O)O)C1(C)C
InChIInChI=1S/C16H30N2O4/c1-6-7-8-22-13-9-12(16(13,3)4)17-15(21)18(5)10-11(2)14(19)20/h11-13H,6-10H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyDSHOMKXZOOZVRR-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.33
Rot. Bonds8

About 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122005126) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122005126
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCCCOC1CC(NC(=O)N(C)CC(C)C(=O)O)C1(C)C
InChIInChI=1S/C16H30N2O4/c1-6-7-8-22-13-9-12(16(13,3)4)17-15(21)18(5)10-11(2)14(19)20/h11-13H,6-10H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyDSHOMKXZOOZVRR-UHFFFAOYSA-N
XLogP2.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.33
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

(3S)-4-amino-N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632174
3-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-2-methylbutanamide;hydrochloride
CID 120502255
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)pentanamide
CID 120563993
(3S)-4-amino-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632207
(2S)-2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-3,3-dimethylbutanamide
CID 119819267
(2R)-1-[(3-butoxy-2,2-dimethylcyclobutyl)amino]propan-2-ol
CID 103922183
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine
CID 111823203
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-3-methoxybutanamide;hydrochloride
CID 120594260
1-ethyl-3-(3-methoxy-2,2-dimethylcyclobutyl)-1-methylurea
CID 103743870
2-methyl-3-[methyl-[(2-methylcyclopropyl)carbamoyl]amino]propanoic acid
CID 62409602
2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-2-methylpentanamide;hydrochloride
CID 119819292
3-[[(1R,2R)-2-ethylcyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013118

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122005126) is 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid is CCCCOC1CC(NC(=O)N(C)CC(C)C(=O)O)C1(C)C.
What is the InChIKey of 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is DSHOMKXZOOZVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-6-7-8-22-13-9-12(16(13,3)4)17-15(21)18(5)10-11(2)14(19)20/h11-13H,6-10H2,1-5H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 314.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122005126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).