3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid

C13H23NO4 — CID 65156841

IUPAC3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)CC1CCCO1
InChIInChI=1S/C13H23NO4/c1-13(2,3)14(7-6-12(16)17)11(15)9-10-5-4-8-18-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyPDISLKZWPHRJHF-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.66
Rot. Bonds5

About 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid

3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid (PubChem CID 65156841) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
PubChem CID65156841
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)CC1CCCO1
InChIInChI=1S/C13H23NO4/c1-13(2,3)14(7-6-12(16)17)11(15)9-10-5-4-8-18-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyPDISLKZWPHRJHF-UHFFFAOYSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid (CID 65156841) is 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)CC1CCCO1.
What is the InChIKey of 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid?
The InChIKey is PDISLKZWPHRJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)14(7-6-12(16)17)11(15)9-10-5-4-8-18-10/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid?
3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 65156841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).