4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid

C10H15NO4 — CID 130118764

IUPAC4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid
SMILESCN(CC#CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h7H2,1-4H3,(H,12,13)
InChIKeyCOVMQSCARBTVJV-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.94
Rot. Bonds1

About 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid

4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid (PubChem CID 130118764) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid.

Molecular Properties

Compound Name4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid
PubChem CID130118764
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid
SMILESCN(CC#CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h7H2,1-4H3,(H,12,13)
InChIKeyCOVMQSCARBTVJV-UHFFFAOYSA-N
XLogP0.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.94
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 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid?
The IUPAC name of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid (CID 130118764) is 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid.
What is the SMILES notation for 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid?
The canonical SMILES for 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid is CN(CC#CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid?
The InChIKey is COVMQSCARBTVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h7H2,1-4H3,(H,12,13).
What are the key properties of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid?
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoic acid is sourced from PubChem (CID 130118764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).