(2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C21H26BrNO3 — CID 118563198

IUPAC(2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(Br)c(N)c(C)c2[C@H](OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H26BrNO3/c1-11-7-9-14(10-8-11)15-12(2)17(22)18(23)13(3)16(15)19(20(24)25)26-21(4,5)6/h7-10,19H,23H2,1-6H3,(H,24,25)/t19-/m0/s1
InChIKeyUFCNSLRJAJHNGK-IBGZPJMESA-N
MW420.35 g/mol
LogP5.56
Rot. Bonds4

About (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563198) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563198
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name(2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(Br)c(N)c(C)c2[C@H](OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H26BrNO3/c1-11-7-9-14(10-8-11)15-12(2)17(22)18(23)13(3)16(15)19(20(24)25)26-21(4,5)6/h7-10,19H,23H2,1-6H3,(H,24,25)/t19-/m0/s1
InChIKeyUFCNSLRJAJHNGK-IBGZPJMESA-N
XLogP5.56
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563198) is (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(Br)c(N)c(C)c2[C@H](OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UFCNSLRJAJHNGK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-11-7-9-14(10-8-11)15-12(2)17(22)18(23)13(3)16(15)19(20(24)25)26-21(4,5)6/h7-10,19H,23H2,1-6H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 420.35 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).