2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid

C12H21NO4 — CID 134270161

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid
SMILESC=CCCCN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-8-13(9-10(14)15)11(16)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,14,15)
InChIKeyQTDVOEXWAOJQOK-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.27
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid (PubChem CID 134270161) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid
PubChem CID134270161
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid
SMILESC=CCCCN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-7-8-13(9-10(14)15)11(16)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,14,15)
InChIKeyQTDVOEXWAOJQOK-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid (CID 134270161) is 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid is C=CCCCN(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid?
The InChIKey is QTDVOEXWAOJQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-7-8-13(9-10(14)15)11(16)17-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,14,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetic acid has a molecular weight of 243.30 g/mol, XLogP of 2.27, 6 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-pent-4-enylamino]acetic acid is sourced from PubChem (CID 134270161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).