2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid

C17H25BrN2O4 — CID 66717780

IUPAC2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
SMILESCc1nc(CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)C)ccc1Br
InChIInChI=1S/C17H25BrN2O4/c1-10-12(18)8-7-11(19-10)9-17(5,6)24-15(23)20-13(14(21)22)16(2,3)4/h7-8,13H,9H2,1-6H3,(H,20,23)(H,21,22)
InChIKeyJIXAMVUKSNHTNA-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.70
Rot. Bonds5

About 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid

2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 66717780) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
PubChem CID66717780
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Name2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
SMILESCc1nc(CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)C)ccc1Br
InChIInChI=1S/C17H25BrN2O4/c1-10-12(18)8-7-11(19-10)9-17(5,6)24-15(23)20-13(14(21)22)16(2,3)4/h7-8,13H,9H2,1-6H3,(H,20,23)(H,21,22)
InChIKeyJIXAMVUKSNHTNA-UHFFFAOYSA-N
XLogP3.70
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 66717507
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133
2-[(5-bromo-6-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
CID 66717779
(2S)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 107338218
(2-methyl-1-phenylpropan-2-yl) N-propan-2-ylcarbamate
CID 66626118
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103388
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
hydrazine;(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 86656444
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928242

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 66717780) is 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is Cc1nc(CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)C)ccc1Br.
What is the InChIKey of 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is JIXAMVUKSNHTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-10-12(18)8-7-11(19-10)9-17(5,6)24-15(23)20-13(14(21)22)16(2,3)4/h7-8,13H,9H2,1-6H3,(H,20,23)(H,21,22).
What are the key properties of 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 401.30 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-bromo-6-methyl-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).