3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid

C18H32BNO6 — CID 174053032

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid
SMILESCC(CC(=O)O)N(C/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32BNO6/c1-13(12-14(21)22)20(15(23)24-16(2,3)4)11-9-10-19-25-17(5,6)18(7,8)26-19/h9-10,13H,11-12H2,1-8H3,(H,21,22)/b10-9+
InChIKeyRTHSWAWWZMDPKY-MDZDMXLPSA-N
MW369.27 g/mol
LogP3.27
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid (PubChem CID 174053032) has the molecular formula C18H32BNO6 and a molecular weight of 369.27 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid
PubChem CID174053032
Molecular FormulaC18H32BNO6
Molecular Weight369.27 g/mol
Exact Mass369.23
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid
SMILESCC(CC(=O)O)N(C/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32BNO6/c1-13(12-14(21)22)20(15(23)24-16(2,3)4)11-9-10-19-25-17(5,6)18(7,8)26-19/h9-10,13H,11-12H2,1-8H3,(H,21,22)/b10-9+
InChIKeyRTHSWAWWZMDPKY-MDZDMXLPSA-N
XLogP3.27
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl]carbamate
CID 155738497
tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate
CID 174072947
tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate
CID 174072908
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
(E)-N,N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 67227822
tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidine-1-carboxylate
CID 123586095
(2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol
CID 171156333
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
CID 134594143
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid (CID 174053032) is 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid is CC(CC(=O)O)N(C/C=C/B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid?
The InChIKey is RTHSWAWWZMDPKY-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H32BNO6/c1-13(12-14(21)22)20(15(23)24-16(2,3)4)11-9-10-19-25-17(5,6)18(7,8)26-19/h9-10,13H,11-12H2,1-8H3,(H,21,22)/b10-9+.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid has a molecular weight of 369.27 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid is sourced from PubChem (CID 174053032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).