2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid

C17H24BrNO4 — CID 103847225

IUPAC2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
SMILESCCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1ccc(C)cc1Br
InChIInChI=1S/C17H24BrNO4/c1-6-9-19(16(22)23-17(3,4)5)14(15(20)21)12-8-7-11(2)10-13(12)18/h7-8,10,14H,6,9H2,1-5H3,(H,20,21)
InChIKeyJVICBLAGPWCEOK-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.53
Rot. Bonds5

About 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid

2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid (PubChem CID 103847225) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
PubChem CID103847225
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Name2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
SMILESCCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1ccc(C)cc1Br
InChIInChI=1S/C17H24BrNO4/c1-6-9-19(16(22)23-17(3,4)5)14(15(20)21)12-8-7-11(2)10-13(12)18/h7-8,10,14H,6,9H2,1-5H3,(H,20,21)
InChIKeyJVICBLAGPWCEOK-UHFFFAOYSA-N
XLogP4.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 103696836
2-(3-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 105401996
2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-2-(4-methyl-3-pyridinyl)acetic acid
CID 103822521
2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid
CID 107698235
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011574
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017279
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 103696794
tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062876
tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246041
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214672
2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
CID 103714189

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid (CID 103847225) is 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid is CCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1ccc(C)cc1Br.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
The InChIKey is JVICBLAGPWCEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-6-9-19(16(22)23-17(3,4)5)14(15(20)21)12-8-7-11(2)10-13(12)18/h7-8,10,14H,6,9H2,1-5H3,(H,20,21).
What are the key properties of 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid has a molecular weight of 386.29 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid is sourced from PubChem (CID 103847225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).