3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

C21H31BN2O6 — CID 170809998

IUPAC3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(=Cc1c(N)cccc1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H31BN2O6/c1-19(2,3)28-18(27)24-12-13(22-29-20(4,5)21(6,7)30-22)11-15-14(17(25)26)9-8-10-16(15)23/h8-11H,12,23H2,1-7H3,(H,24,27)(H,25,26)
InChIKeyLBZRKYQQUIFIJJ-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.51
Rot. Bonds5

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

3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (PubChem CID 170809998) has the molecular formula C21H31BN2O6 and a molecular weight of 418.30 g/mol. Its IUPAC name is 3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
PubChem CID170809998
Molecular FormulaC21H31BN2O6
Molecular Weight418.30 g/mol
Exact Mass418.23
IUPAC Name3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(=Cc1c(N)cccc1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H31BN2O6/c1-19(2,3)28-18(27)24-12-13(22-29-20(4,5)21(6,7)30-22)11-15-14(17(25)26)9-8-10-16(15)23/h8-11H,12,23H2,1-7H3,(H,24,27)(H,25,26)
InChIKeyLBZRKYQQUIFIJJ-UHFFFAOYSA-N
XLogP3.51
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809329
tert-butyl N-[3-(3-amino-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809380
tert-butyl N-[3-(2-chloro-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809120
tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810474
tert-butyl N-[3-(2-amino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809290
tert-butyl N-[3-(3-acetyl-4-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810016
2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170810138
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enyl]carbamate
CID 170809423
tert-butyl N-[3-(3-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698
tert-butyl N-[3-[3-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809208
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809564

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (CID 170809998) is 3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is CC(C)(C)OC(=O)NCC(=Cc1c(N)cccc1C(=O)O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is LBZRKYQQUIFIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BN2O6/c1-19(2,3)28-18(27)24-12-13(22-29-20(4,5)21(6,7)30-22)11-15-14(17(25)26)9-8-10-16(15)23/h8-11H,12,23H2,1-7H3,(H,24,27)(H,25,26).
What are the key properties of 3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 418.30 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 170809998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).