2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid

C14H27NO3 — CID 130413873

IUPAC2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid
SMILESCCC(CC(C)(C)C(C(=O)O)C(C)CC)C(N)=O
InChIInChI=1S/C14H27NO3/c1-6-9(3)11(13(17)18)14(4,5)8-10(7-2)12(15)16/h9-11H,6-8H2,1-5H3,(H2,15,16)(H,17,18)
InChIKeyPIDWTKCHTHDWKY-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.66
Rot. Bonds8

About 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid

2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid (PubChem CID 130413873) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid.

Molecular Properties

Compound Name2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid
PubChem CID130413873
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid
SMILESCCC(CC(C)(C)C(C(=O)O)C(C)CC)C(N)=O
InChIInChI=1S/C14H27NO3/c1-6-9(3)11(13(17)18)14(4,5)8-10(7-2)12(15)16/h9-11H,6-8H2,1-5H3,(H2,15,16)(H,17,18)
InChIKeyPIDWTKCHTHDWKY-UHFFFAOYSA-N
XLogP2.66
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid?
The IUPAC name of 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid (CID 130413873) is 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid.
What is the SMILES notation for 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid?
The canonical SMILES for 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid is CCC(CC(C)(C)C(C(=O)O)C(C)CC)C(N)=O.
What is the InChIKey of 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid?
The InChIKey is PIDWTKCHTHDWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-6-9(3)11(13(17)18)14(4,5)8-10(7-2)12(15)16/h9-11H,6-8H2,1-5H3,(H2,15,16)(H,17,18).
What are the key properties of 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid?
2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-carbamoyl-3,3-dimethylheptanoic acid is sourced from PubChem (CID 130413873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).