methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate

C15H16BrNO4 — CID 118161124

IUPACmethyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C#CBr)cc1)C(C)(C)O
InChIInChI=1S/C15H16BrNO4/c1-15(2,20)12(14(19)21-3)17-13(18)11-6-4-10(5-7-11)8-9-16/h4-7,12,20H,1-3H3,(H,17,18)
InChIKeyRAAWQYGLJGQEFJ-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate

methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate (PubChem CID 118161124) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
PubChem CID118161124
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Namemethyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C#CBr)cc1)C(C)(C)O
InChIInChI=1S/C15H16BrNO4/c1-15(2,20)12(14(19)21-3)17-13(18)11-6-4-10(5-7-11)8-9-16/h4-7,12,20H,1-3H3,(H,17,18)
InChIKeyRAAWQYGLJGQEFJ-UHFFFAOYSA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118161235
N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
CID 58342757
methyl (2S)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158490124
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
CID 118180273
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 59417202
methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate
CID 132564672
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[5-(chloromethyl)-5,6-dihydroxyhexa-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[5-(chloromethyl)-5,6-dihydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 159448440

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate (CID 118161124) is methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate is COC(=O)C(NC(=O)c1ccc(C#CBr)cc1)C(C)(C)O.
What is the InChIKey of methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate?
The InChIKey is RAAWQYGLJGQEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-15(2,20)12(14(19)21-3)17-13(18)11-6-4-10(5-7-11)8-9-16/h4-7,12,20H,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate?
methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate has a molecular weight of 354.20 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 118161124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).