tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid

C28H32BBrN2O6 — CID 91240089

IUPACtert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid
SMILESCB(O)O.CC(C)(C)OC(=O)[C@H](Cc1ccc(Br)nc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27BrN2O4.CH5BO2/c1-27(2,3)34-25(31)23(14-17-12-13-24(28)29-15-17)30-26(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;1-2(3)4/h4-13,15,22-23H,14,16H2,1-3H3,(H,30,32);3-4H,1H3/t23-;/m0./s1
InChIKeySPSYXRHDGFXSRH-BQAIUKQQSA-N
MW583.29 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid

tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid (PubChem CID 91240089) has the molecular formula C28H32BBrN2O6 and a molecular weight of 583.29 g/mol. Its IUPAC name is tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid.

Molecular Properties

Compound Nametert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid
PubChem CID91240089
Molecular FormulaC28H32BBrN2O6
Molecular Weight583.29 g/mol
Exact Mass582.15
IUPAC Nametert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid
SMILESCB(O)O.CC(C)(C)OC(=O)[C@H](Cc1ccc(Br)nc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27BrN2O4.CH5BO2/c1-27(2,3)34-25(31)23(14-17-12-13-24(28)29-15-17)30-26(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;1-2(3)4/h4-13,15,22-23H,14,16H2,1-3H3,(H,30,32);3-4H,1H3/t23-;/m0./s1
InChIKeySPSYXRHDGFXSRH-BQAIUKQQSA-N
XLogP4.72
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.29
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid with MolForge

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Related Compounds

CID 70321691
CID 70321691
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
CID 118347527
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 67243132
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170882018
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid?
The IUPAC name of tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid (CID 91240089) is tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid.
What is the SMILES notation for tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid?
The canonical SMILES for tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid is CB(O)O.CC(C)(C)OC(=O)[C@H](Cc1ccc(Br)nc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid?
The InChIKey is SPSYXRHDGFXSRH-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H27BrN2O4.CH5BO2/c1-27(2,3)34-25(31)23(14-17-12-13-24(28)29-15-17)30-26(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;1-2(3)4/h4-13,15,22-23H,14,16H2,1-3H3,(H,30,32);3-4H,1H3/t23-;/m0./s1.
What are the key properties of tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid?
tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid has a molecular weight of 583.29 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid is sourced from PubChem (CID 91240089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).