2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid

C11H17NO4 — CID 72755855

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
SMILESC#CCN(C(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-6-7-12(8(2)9(13)14)10(15)16-11(3,4)5/h1,8H,7H2,2-5H3,(H,13,14)
InChIKeyOXQZYYULNDNDLV-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid (PubChem CID 72755855) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
PubChem CID72755855
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
SMILESC#CCN(C(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-6-7-12(8(2)9(13)14)10(15)16-11(3,4)5/h1,8H,7H2,2-5H3,(H,13,14)
InChIKeyOXQZYYULNDNDLV-UHFFFAOYSA-N
XLogP1.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid (CID 72755855) is 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid is C#CCN(C(=O)OC(C)(C)C)C(C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid?
The InChIKey is OXQZYYULNDNDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-6-7-12(8(2)9(13)14)10(15)16-11(3,4)5/h1,8H,7H2,2-5H3,(H,13,14).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid is sourced from PubChem (CID 72755855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).