[5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid

C19H25B2N3O7 — CID 168938889

IUPAC[5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)Nc1cncc(B(O)O)c1
InChIInChI=1S/C19H25B2N3O7/c1-19(2,3)31-18(26)24-16(8-12-4-6-13(7-5-12)20(27)28)17(25)23-15-9-14(21(29)30)10-22-11-15/h4-7,9-11,16,27-30H,8H2,1-3H3,(H,23,25)(H,24,26)/t16-/m0/s1
InChIKeyUDAZLPWSFVOAHT-INIZCTEOSA-N
MW429.05 g/mol
LogP-1.48
Rot. Bonds7

About [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid

[5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid (PubChem CID 168938889) has the molecular formula C19H25B2N3O7 and a molecular weight of 429.05 g/mol. Its IUPAC name is [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid
PubChem CID168938889
Molecular FormulaC19H25B2N3O7
Molecular Weight429.05 g/mol
Exact Mass429.19
IUPAC Name[5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)Nc1cncc(B(O)O)c1
InChIInChI=1S/C19H25B2N3O7/c1-19(2,3)31-18(26)24-16(8-12-4-6-13(7-5-12)20(27)28)17(25)23-15-9-14(21(29)30)10-22-11-15/h4-7,9-11,16,27-30H,8H2,1-3H3,(H,23,25)(H,24,26)/t16-/m0/s1
InChIKeyUDAZLPWSFVOAHT-INIZCTEOSA-N
XLogP-1.48
TPSA161.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.05
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid
CID 168938853
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid?
The IUPAC name of [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid (CID 168938889) is [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid?
The canonical SMILES for [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)Nc1cncc(B(O)O)c1.
What is the InChIKey of [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid?
The InChIKey is UDAZLPWSFVOAHT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25B2N3O7/c1-19(2,3)31-18(26)24-16(8-12-4-6-13(7-5-12)20(27)28)17(25)23-15-9-14(21(29)30)10-22-11-15/h4-7,9-11,16,27-30H,8H2,1-3H3,(H,23,25)(H,24,26)/t16-/m0/s1.
What are the key properties of [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid?
[5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid has a molecular weight of 429.05 g/mol, XLogP of -1.48, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridinyl]boronic acid is sourced from PubChem (CID 168938889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).