(2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H21BFNO7 — CID 170790965

IUPAC(2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(OCB(O)O)c1)C(=O)O
InChIInChI=1S/C15H21BFNO7/c1-15(2,3)25-14(21)18-12(13(19)20)6-9-4-10(17)7-11(5-9)24-8-16(22)23/h4-5,7,12,22-23H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyBSSHSZXYTROEHR-LBPRGKRZSA-N
MW357.14 g/mol
LogP0.74
Rot. Bonds7

About (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170790965) has the molecular formula C15H21BFNO7 and a molecular weight of 357.14 g/mol. Its IUPAC name is (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170790965
Molecular FormulaC15H21BFNO7
Molecular Weight357.14 g/mol
Exact Mass357.14
IUPAC Name(2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(OCB(O)O)c1)C(=O)O
InChIInChI=1S/C15H21BFNO7/c1-15(2,3)25-14(21)18-12(13(19)20)6-9-4-10(17)7-11(5-9)24-8-16(22)23/h4-5,7,12,22-23H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyBSSHSZXYTROEHR-LBPRGKRZSA-N
XLogP0.74
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic 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

3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174209255
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate;(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160652173
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142317169

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170790965) is (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(OCB(O)O)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BSSHSZXYTROEHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BFNO7/c1-15(2,3)25-14(21)18-12(13(19)20)6-9-4-10(17)7-11(5-9)24-8-16(22)23/h4-5,7,12,22-23H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 357.14 g/mol, XLogP of 0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170790965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).