2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid

C20H20BrNO4 — CID 105402000

IUPAC2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCc1ccc(C(C(=O)O)N(C(=O)OCc2ccccc2)C2CC2)cc1Br
InChIInChI=1S/C20H20BrNO4/c1-13-7-8-15(11-17(13)21)18(19(23)24)22(16-9-10-16)20(25)26-12-14-5-3-2-4-6-14/h2-8,11,16,18H,9-10,12H2,1H3,(H,23,24)
InChIKeyHYNUHRAXRRGTIO-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.68
Rot. Bonds6

About 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid

2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid (PubChem CID 105402000) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid
PubChem CID105402000
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCc1ccc(C(C(=O)O)N(C(=O)OCc2ccccc2)C2CC2)cc1Br
InChIInChI=1S/C20H20BrNO4/c1-13-7-8-15(11-17(13)21)18(19(23)24)22(16-9-10-16)20(25)26-12-14-5-3-2-4-6-14/h2-8,11,16,18H,9-10,12H2,1H3,(H,23,24)
InChIKeyHYNUHRAXRRGTIO-UHFFFAOYSA-N
XLogP4.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103714181
2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 104862961
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
2-(4-chlorophenyl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103665683
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid
CID 103857654
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-butan-2-yl-N-piperidin-4-ylcarbamate
CID 18677686
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103740479
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid (CID 105402000) is 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid is Cc1ccc(C(C(=O)O)N(C(=O)OCc2ccccc2)C2CC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid?
The InChIKey is HYNUHRAXRRGTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-13-7-8-15(11-17(13)21)18(19(23)24)22(16-9-10-16)20(25)26-12-14-5-3-2-4-6-14/h2-8,11,16,18H,9-10,12H2,1H3,(H,23,24).
What are the key properties of 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid?
2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid has a molecular weight of 418.29 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 105402000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).