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

C19H20BrNO4 — CID 103714181

IUPAC2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCc1ccccc1)C(C(=O)O)c1ccc(Br)c(C)c1
InChIInChI=1S/C19H20BrNO4/c1-3-21(19(24)25-12-14-7-5-4-6-8-14)17(18(22)23)15-9-10-16(20)13(2)11-15/h4-11,17H,3,12H2,1-2H3,(H,22,23)
InChIKeyAWFPFXNOJXNFJD-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.54
Rot. Bonds6

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

2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid (PubChem CID 103714181) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
PubChem CID103714181
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCc1ccccc1)C(C(=O)O)c1ccc(Br)c(C)c1
InChIInChI=1S/C19H20BrNO4/c1-3-21(19(24)25-12-14-7-5-4-6-8-14)17(18(22)23)15-9-10-16(20)13(2)11-15/h4-11,17H,3,12H2,1-2H3,(H,22,23)
InChIKeyAWFPFXNOJXNFJD-UHFFFAOYSA-N
XLogP4.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103714182
2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103740479
2-[ethyl(phenylmethoxycarbonyl)amino]-2-(6-methoxy-3-pyridinyl)acetic acid
CID 104985036
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid
CID 105402000
2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid
CID 106528985
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941296
2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770737
(2R)-2-[ethyl(methoxycarbonyl)amino]-2-phenylacetic acid
CID 67681844
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid
CID 172808051
2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664114

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid (CID 103714181) is 2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid is CCN(C(=O)OCc1ccccc1)C(C(=O)O)c1ccc(Br)c(C)c1.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid?
The InChIKey is AWFPFXNOJXNFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-3-21(19(24)25-12-14-7-5-4-6-8-14)17(18(22)23)15-9-10-16(20)13(2)11-15/h4-11,17H,3,12H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid?
2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid has a molecular weight of 406.28 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 103714181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).