3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid

C12H21NO4 — CID 134694759

IUPAC3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-9(7-10(14)15)13-8-11(16)17-12(2,3)4/h5,9,13H,1,6-8H2,2-4H3,(H,14,15)
InChIKeyXRXSMTPSXGFIDR-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.34
Rot. Bonds7

About 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid

3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid (PubChem CID 134694759) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid.

Molecular Properties

Compound Name3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid
PubChem CID134694759
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-9(7-10(14)15)13-8-11(16)17-12(2,3)4/h5,9,13H,1,6-8H2,2-4H3,(H,14,15)
InChIKeyXRXSMTPSXGFIDR-UHFFFAOYSA-N
XLogP1.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
CID 87606931
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
CID 166646983
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
tert-butyl N-[2-[[(2S)-1-hydroxypent-4-en-2-yl]amino]-2-oxoethyl]carbamate
CID 59396016
tert-butyl 2-(1-cyclopropylbutan-2-ylamino)acetate
CID 63996725
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]acetic acid
CID 87341796
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
CID 91497944
tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 90750555

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid?
The IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid (CID 134694759) is 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid.
What is the SMILES notation for 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid?
The canonical SMILES for 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid is C=CCC(CC(=O)O)NCC(=O)OC(C)(C)C.
What is the InChIKey of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid?
The InChIKey is XRXSMTPSXGFIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-9(7-10(14)15)13-8-11(16)17-12(2,3)4/h5,9,13H,1,6-8H2,2-4H3,(H,14,15).
What are the key properties of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid?
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid is sourced from PubChem (CID 134694759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).