(2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid

C14H18BrNO4 — CID 162226625

IUPAC(2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid
SMILESCC[C@](C)(CC(=O)c1cc(Br)c(N)cc1OC)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-4-14(2,13(18)19)7-11(17)8-5-9(15)10(16)6-12(8)20-3/h5-6H,4,7,16H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyZUVVYGCUJAGPAD-CQSZACIVSA-N
MW344.21 g/mol
LogP3.11
Rot. Bonds6

About (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid

(2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid (PubChem CID 162226625) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid
PubChem CID162226625
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name(2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid
SMILESCC[C@](C)(CC(=O)c1cc(Br)c(N)cc1OC)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-4-14(2,13(18)19)7-11(17)8-5-9(15)10(16)6-12(8)20-3/h5-6H,4,7,16H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyZUVVYGCUJAGPAD-CQSZACIVSA-N
XLogP3.11
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 152883929
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
(2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416074
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid
CID 65322994
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
propyl 2-amino-5-bromo-4-methoxybenzoate
CID 79401743
1-(2-amino-4,5-dimethoxyphenyl)propan-1-one
CID 7148511
(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416073
(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416081
1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
CID 154279335
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid (CID 162226625) is (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid is CC[C@](C)(CC(=O)c1cc(Br)c(N)cc1OC)C(=O)O.
What is the InChIKey of (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid?
The InChIKey is ZUVVYGCUJAGPAD-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-4-14(2,13(18)19)7-11(17)8-5-9(15)10(16)6-12(8)20-3/h5-6H,4,7,16H2,1-3H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid?
(2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid has a molecular weight of 344.21 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-amino-5-bromo-2-methoxyphenyl)-2-ethyl-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 162226625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).