tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid

C25H35BN2O5S — CID 67066191

IUPACtert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
SMILESCC(C)(C)N(CC(Cc1ccccc1)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O
InChIInChI=1S/C25H35BN2O5S/c1-23(2,3)28(22(30)31)16-18(15-17-11-9-8-10-12-17)27-21(29)19-13-14-20(34-19)26-32-24(4,5)25(6,7)33-26/h8-14,18H,15-16H2,1-7H3,(H,27,29)(H,30,31)
InChIKeyVSRIOHIDPIRJLF-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid

tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid (PubChem CID 67066191) has the molecular formula C25H35BN2O5S and a molecular weight of 486.44 g/mol. Its IUPAC name is tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
PubChem CID67066191
Molecular FormulaC25H35BN2O5S
Molecular Weight486.44 g/mol
Exact Mass486.24
IUPAC Nametert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
SMILESCC(C)(C)N(CC(Cc1ccccc1)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O
InChIInChI=1S/C25H35BN2O5S/c1-23(2,3)28(22(30)31)16-18(15-17-11-9-8-10-12-17)27-21(29)19-13-14-20(34-19)26-32-24(4,5)25(6,7)33-26/h8-14,18H,15-16H2,1-7H3,(H,27,29)(H,30,31)
InChIKeyVSRIOHIDPIRJLF-UHFFFAOYSA-N
XLogP4.17
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic 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

tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
CID 67066198
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid
CID 67066250
tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
CID 67066181
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
CID 53217118
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
CID 53398602
N-(1-chloro-3-phenylpropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 114300346
5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 95040081
5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 55169960
tert-butyl N-[2-[(5-fluorosulfanylthiophene-2-carbonyl)amino]-3-phenylpropyl]carbamate
CID 143499401
[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
CID 68600908
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 146198443
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid (CID 67066191) is tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid is CC(C)(C)N(CC(Cc1ccccc1)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O.
What is the InChIKey of tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid?
The InChIKey is VSRIOHIDPIRJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN2O5S/c1-23(2,3)28(22(30)31)16-18(15-17-11-9-8-10-12-17)27-21(29)19-13-14-20(34-19)26-32-24(4,5)25(6,7)33-26/h8-14,18H,15-16H2,1-7H3,(H,27,29)(H,30,31).
What are the key properties of tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid?
tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid has a molecular weight of 486.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid is sourced from PubChem (CID 67066191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).