[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid

C19H30BFN2O5 — CID 75306545

IUPAC[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CC(NC(=O)OC(C)(C)C)c1cccc(F)c1)B(O)O
InChIInChI=1S/C19H30BFN2O5/c1-12(2)9-16(20(26)27)23-17(24)11-15(13-7-6-8-14(21)10-13)22-18(25)28-19(3,4)5/h6-8,10,12,15-16,26-27H,9,11H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyDZCDQGOIMXFLAI-UHFFFAOYSA-N
MW396.27 g/mol
LogP2.32
Rot. Bonds8

About [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid

[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 75306545) has the molecular formula C19H30BFN2O5 and a molecular weight of 396.27 g/mol. Its IUPAC name is [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID75306545
Molecular FormulaC19H30BFN2O5
Molecular Weight396.27 g/mol
Exact Mass396.22
IUPAC Name[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CC(NC(=O)OC(C)(C)C)c1cccc(F)c1)B(O)O
InChIInChI=1S/C19H30BFN2O5/c1-12(2)9-16(20(26)27)23-17(24)11-15(13-7-6-8-14(21)10-13)22-18(25)28-19(3,4)5/h6-8,10,12,15-16,26-27H,9,11H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyDZCDQGOIMXFLAI-UHFFFAOYSA-N
XLogP2.32
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 53317750
3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid
CID 167755607
[(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 53317551
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 75307019
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
tert-butyl N-[1-[1-(3-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250672
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid (CID 75306545) is [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)CC(NC(=O)OC(C)(C)C)c1cccc(F)c1)B(O)O.
What is the InChIKey of [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is DZCDQGOIMXFLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BFN2O5/c1-12(2)9-16(20(26)27)23-17(24)11-15(13-7-6-8-14(21)10-13)22-18(25)28-19(3,4)5/h6-8,10,12,15-16,26-27H,9,11H2,1-5H3,(H,22,25)(H,23,24).
What are the key properties of [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 396.27 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 75306545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).