2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C17H25BrN2O4 — CID 66717779

IUPAC2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCc1nc(N(C(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C)ccc1Br
InChIInChI=1S/C17H25BrN2O4/c1-10-11(18)8-9-12(19-10)20(15(23)24-17(5,6)7)13(14(21)22)16(2,3)4/h8-9,13H,1-7H3,(H,21,22)
InChIKeyMSOLVADNNDIUSM-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.39
Rot. Bonds3

About 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717779) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID66717779
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Name2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCc1nc(N(C(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C)ccc1Br
InChIInChI=1S/C17H25BrN2O4/c1-10-11(18)8-9-12(19-10)20(15(23)24-17(5,6)7)13(14(21)22)16(2,3)4/h8-9,13H,1-7H3,(H,21,22)
InChIKeyMSOLVADNNDIUSM-UHFFFAOYSA-N
XLogP4.39
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

3-[(5-bromo-6-methyl-2-pyridinyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122061079
3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 70941790
2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
CID 70942204
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523
2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 66717780
2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
CID 103714189
2-amino-N-(5-bromo-6-methyl-2-pyridinyl)-3,3-dimethylbutanamide
CID 112555732
tert-butyl N-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methyl-3-pyridinyl]ethyl]-N-methylcarbamate
CID 71085281
ditert-butyl 3-bromopyridine-2,6-dicarboxylate
CID 134117117
tert-butyl N-(6-chloro-2-pyridinyl)-N-(1-hydroxypropan-2-yl)carbamate
CID 87687103
tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[1-(4-fluorophenyl)ethyl]carbamate
CID 76675820

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717779) is 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is Cc1nc(N(C(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C)ccc1Br.
What is the InChIKey of 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is MSOLVADNNDIUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-10-11(18)8-9-12(19-10)20(15(23)24-17(5,6)7)13(14(21)22)16(2,3)4/h8-9,13H,1-7H3,(H,21,22).
What are the key properties of 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 401.30 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).