3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H22BNO7 — CID 174209255

IUPAC3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(OCB(O)O)c1)C(=O)O
InChIInChI=1S/C15H22BNO7/c1-15(2,3)24-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)23-9-16(21)22/h4-7,12,21-22H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJYMZDIZWCKMJMV-UHFFFAOYSA-N
MW339.15 g/mol
LogP0.60
Rot. Bonds7

About 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 174209255) has the molecular formula C15H22BNO7 and a molecular weight of 339.15 g/mol. Its IUPAC name is 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID174209255
Molecular FormulaC15H22BNO7
Molecular Weight339.15 g/mol
Exact Mass339.15
IUPAC Name3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(OCB(O)O)c1)C(=O)O
InChIInChI=1S/C15H22BNO7/c1-15(2,3)24-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)23-9-16(21)22/h4-7,12,21-22H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJYMZDIZWCKMJMV-UHFFFAOYSA-N
XLogP0.60
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
(2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170790965
3-[3-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846456
3-[3-(cyclopropylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881542
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846455
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid
CID 170881667
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid
CID 118250076
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442

Frequently Asked Questions

What is the IUPAC name of 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 174209255) is 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cccc(OCB(O)O)c1)C(=O)O.
What is the InChIKey of 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JYMZDIZWCKMJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO7/c1-15(2,3)24-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)23-9-16(21)22/h4-7,12,21-22H,8-9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 339.15 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 174209255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).