2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid

C11H19NO4 — CID 87779163

IUPAC2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-7(9(13)14)8(12)10(15)16-11(2,3)4/h5,7-8H,1,6,12H2,2-4H3,(H,13,14)
InChIKeyGPTSKASWPONKEV-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.93
Rot. Bonds5

About 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid

2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid (PubChem CID 87779163) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
PubChem CID87779163
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-7(9(13)14)8(12)10(15)16-11(2,3)4/h5,7-8H,1,6,12H2,2-4H3,(H,13,14)
InChIKeyGPTSKASWPONKEV-UHFFFAOYSA-N
XLogP0.93
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080059
tert-butyl 2-amino-3-(2-hydroxyethyl)hex-5-enoate
CID 87732561
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
CID 87208641
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
The IUPAC name of 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid (CID 87779163) is 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid.
What is the SMILES notation for 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
The canonical SMILES for 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid is C=CCC(C(=O)O)C(N)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
The InChIKey is GPTSKASWPONKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-7(9(13)14)8(12)10(15)16-11(2,3)4/h5,7-8H,1,6,12H2,2-4H3,(H,13,14).
What are the key properties of 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid is sourced from PubChem (CID 87779163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).