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

C24H29BN2O6 — CID 170813257

IUPAC4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCC1(C)OB(C(=Cc2cc(C(=O)O)ccc2N)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H29BN2O6/c1-23(2)24(3,4)33-25(32-23)19(13-18-12-17(21(28)29)10-11-20(18)26)14-27-22(30)31-15-16-8-6-5-7-9-16/h5-13H,14-15,26H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyOMBIHHCAQCFDFE-UHFFFAOYSA-N
MW452.32 g/mol
LogP3.91
Rot. Bonds7

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

4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (PubChem CID 170813257) has the molecular formula C24H29BN2O6 and a molecular weight of 452.32 g/mol. Its IUPAC name is 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
PubChem CID170813257
Molecular FormulaC24H29BN2O6
Molecular Weight452.32 g/mol
Exact Mass452.21
IUPAC Name4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCC1(C)OB(C(=Cc2cc(C(=O)O)ccc2N)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H29BN2O6/c1-23(2)24(3,4)33-25(32-23)19(13-18-12-17(21(28)29)10-11-20(18)26)14-27-22(30)31-15-16-8-6-5-7-9-16/h5-13H,14-15,26H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyOMBIHHCAQCFDFE-UHFFFAOYSA-N
XLogP3.91
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 53.91
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'}

Analyze 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic 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

4-fluoro-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813099
3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813384
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
benzyl N-[3-(4-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812574
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 170813078
benzyl N-[3-(2-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813706
methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170813850
benzyl N-[3-(2-acetylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812793
benzyl N-[3-(5-amino-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812260
benzyl N-[3-(5-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812447
benzyl N-[3-(5-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812509
benzyl N-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813306

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (CID 170813257) is 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is CC1(C)OB(C(=Cc2cc(C(=O)O)ccc2N)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is OMBIHHCAQCFDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BN2O6/c1-23(2)24(3,4)33-25(32-23)19(13-18-12-17(21(28)29)10-11-20(18)26)14-27-22(30)31-15-16-8-6-5-7-9-16/h5-13H,14-15,26H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 452.32 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 170813257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).