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

C14H25NO4 — CID 60825759

IUPAC3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)CCC1CCCO1
InChIInChI=1S/C14H25NO4/c1-14(2,3)15(9-8-13(17)18)12(16)7-6-11-5-4-10-19-11/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyXFDVDNLLISFNFL-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.05
Rot. Bonds6

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

3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid (PubChem CID 60825759) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid
PubChem CID60825759
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)CCC1CCCO1
InChIInChI=1S/C14H25NO4/c1-14(2,3)15(9-8-13(17)18)12(16)7-6-11-5-4-10-19-11/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyXFDVDNLLISFNFL-UHFFFAOYSA-N
XLogP2.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid (CID 60825759) is 3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)CCC1CCCO1.
What is the InChIKey of 3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid?
The InChIKey is XFDVDNLLISFNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)15(9-8-13(17)18)12(16)7-6-11-5-4-10-19-11/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid?
3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[3-(oxolan-2-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 60825759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).