3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid

C13H23NO3 — CID 116537193

IUPAC3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid
SMILESCC1CC1CN(C)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO3/c1-8-6-9(8)7-14(5)11(15)10(12(16)17)13(2,3)4/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeyMLUIGDZIFXBJKK-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.85
Rot. Bonds4

About 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid

3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid (PubChem CID 116537193) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid
PubChem CID116537193
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid
SMILESCC1CC1CN(C)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO3/c1-8-6-9(8)7-14(5)11(15)10(12(16)17)13(2,3)4/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeyMLUIGDZIFXBJKK-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]propanamide
CID 63864984
3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid
CID 116537477
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116536490
N-methyl-N-[(2-methylcyclopropyl)methyl]acetamide
CID 64592009
2-[methyl-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
CID 63859352
2-[tert-butyl-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]acetic acid
CID 79257101
3-amino-N,2,2-trimethyl-N-[(2-methylcyclopropyl)methyl]propanamide
CID 63865875
(2S)-2-amino-N,3-dimethyl-N-[(2-methylcyclopropyl)methyl]pentanamide
CID 63865558
2-[ethyl-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-2-methylpropanoic acid
CID 63859529
2-cyclopropyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]acetic acid
CID 55257507
3-hydroxy-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
CID 63859003
2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]acetic acid
CID 55257505

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid (CID 116537193) is 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid is CC1CC1CN(C)C(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid?
The InChIKey is MLUIGDZIFXBJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8-6-9(8)7-14(5)11(15)10(12(16)17)13(2,3)4/h8-10H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid?
3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]butanoic acid is sourced from PubChem (CID 116537193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).