methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate

C22H34BNO7 — CID 170790987

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(OCB2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34BNO7/c1-20(2,3)29-19(26)24-17(18(25)27-8)13-15-10-9-11-16(12-15)28-14-23-30-21(4,5)22(6,7)31-23/h9-12,17H,13-14H2,1-8H3,(H,24,26)/t17-/m1/s1
InChIKeyFFVUUKOXYOHOHF-QGZVFWFLSA-N
MW435.33 g/mol
LogP3.31
Rot. Bonds7

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate (PubChem CID 170790987) has the molecular formula C22H34BNO7 and a molecular weight of 435.33 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate
PubChem CID170790987
Molecular FormulaC22H34BNO7
Molecular Weight435.33 g/mol
Exact Mass435.24
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(OCB2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34BNO7/c1-20(2,3)29-19(26)24-17(18(25)27-8)13-15-10-9-11-16(12-15)28-14-23-30-21(4,5)22(6,7)31-23/h9-12,17H,13-14H2,1-8H3,(H,24,26)/t17-/m1/s1
InChIKeyFFVUUKOXYOHOHF-QGZVFWFLSA-N
XLogP3.31
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
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methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid
CID 174207253
methyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 123802194
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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CID 153372579
methyl (2S)-3-[3-(3,4-dihydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139908930
3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174209255
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-3-[3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 150274719

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate (CID 170790987) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate is COC(=O)[C@@H](Cc1cccc(OCB2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate?
The InChIKey is FFVUUKOXYOHOHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H34BNO7/c1-20(2,3)29-19(26)24-17(18(25)27-8)13-15-10-9-11-16(12-15)28-14-23-30-21(4,5)22(6,7)31-23/h9-12,17H,13-14H2,1-8H3,(H,24,26)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate has a molecular weight of 435.33 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 170790987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).