3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H23NO4 — CID 67379818

IUPAC3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC1(CC(NC(=O)OC(C)(C)C)C(=O)O)CCC1
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-9(10(15)16)8-13(4)6-5-7-13/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyATLGJNSAMLEGKP-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.54
Rot. Bonds4

About 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67379818) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID67379818
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC1(CC(NC(=O)OC(C)(C)C)C(=O)O)CCC1
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-9(10(15)16)8-13(4)6-5-7-13/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyATLGJNSAMLEGKP-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67379818) is 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC1(CC(NC(=O)OC(C)(C)C)C(=O)O)CCC1.
What is the InChIKey of 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ATLGJNSAMLEGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-9(10(15)16)8-13(4)6-5-7-13/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67379818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).