2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C13H23NO4 — CID 129095051

IUPAC2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESC=CCC(C)CN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-7-10(2)8-14(9-11(15)16)12(17)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,15,16)
InChIKeyGCMMLCQCUAUIBD-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.52
Rot. Bonds6

About 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 129095051) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID129095051
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESC=CCC(C)CN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-7-10(2)8-14(9-11(15)16)12(17)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,15,16)
InChIKeyGCMMLCQCUAUIBD-UHFFFAOYSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 129095051) is 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is C=CCC(C)CN(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is GCMMLCQCUAUIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-7-10(2)8-14(9-11(15)16)12(17)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,15,16).
What are the key properties of 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 129095051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).