3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid

C14H25NO3 — CID 120522699

IUPAC3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CC1CCC(C)(C)CC1
InChIInChI=1S/C14H25NO3/c1-10(8-13(17)18)15-12(16)9-11-4-6-14(2,3)7-5-11/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHFPHYYLBKXLLCS-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.57
Rot. Bonds5

About 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid

3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid (PubChem CID 120522699) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid
PubChem CID120522699
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CC1CCC(C)(C)CC1
InChIInChI=1S/C14H25NO3/c1-10(8-13(17)18)15-12(16)9-11-4-6-14(2,3)7-5-11/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHFPHYYLBKXLLCS-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid (CID 120522699) is 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)CC1CCC(C)(C)CC1.
What is the InChIKey of 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid?
The InChIKey is HFPHYYLBKXLLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-10(8-13(17)18)15-12(16)9-11-4-6-14(2,3)7-5-11/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid?
3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4,4-dimethylcyclohexyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 120522699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).