2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid

C14H27NO3 — CID 116536977

IUPAC2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(N(C)C(=O)C(C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-9(13(2,3)4)15(8)11(16)10(12(17)18)14(5,6)7/h9-10H,1-8H3,(H,17,18)
InChIKeyLCJZPYLWLYPXRN-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.63
Rot. Bonds3

About 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116536977) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116536977
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(N(C)C(=O)C(C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-9(13(2,3)4)15(8)11(16)10(12(17)18)14(5,6)7/h9-10H,1-8H3,(H,17,18)
InChIKeyLCJZPYLWLYPXRN-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3,3-dimethyl-2-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]butanoic acid
CID 164638958
3,3-Dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
CID 113534143
3,3-Dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
CID 116536784
2-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536978
2-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536981
3,3-Dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
CID 116536982
3,3-Dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid
CID 116537267
2-[2,2-Difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116537527
1-(Diethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 12033422
2-[[Acetyl(butyl)amino]methyl]butanoic acid
CID 17897082
Ethane;3-[3-methylpentan-2-yl(propan-2-yl)amino]-3-oxopropanoic acid
CID 53827080
2-(Dimethylcarbamoyl)-2-methylbutanoic acid
CID 58070535

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 116536977) is 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid is CC(N(C)C(=O)C(C(=O)O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is LCJZPYLWLYPXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-9(13(2,3)4)15(8)11(16)10(12(17)18)14(5,6)7/h9-10H,1-8H3,(H,17,18).
What are the key properties of 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).