(3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid

C19H20BrNO5 — CID 1333182

IUPAC(3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)[C@@H](CC(=O)O)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrNO5/c1-25-15-7-8-17(26-2)16(11-15)21-19(24)13(10-18(22)23)9-12-3-5-14(20)6-4-12/h3-8,11,13H,9-10H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyCKXTYOOQMQXOLQ-CYBMUJFWSA-N
MW422.28 g/mol
LogP3.74
Rot. Bonds8

About (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid

(3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid (PubChem CID 1333182) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid
PubChem CID1333182
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name(3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)[C@@H](CC(=O)O)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrNO5/c1-25-15-7-8-17(26-2)16(11-15)21-19(24)13(10-18(22)23)9-12-3-5-14(20)6-4-12/h3-8,11,13H,9-10H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKeyCKXTYOOQMQXOLQ-CYBMUJFWSA-N
XLogP3.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7349075
5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid
CID 62964590
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758
(2S)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181766
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea
CID 35277983
4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746034
2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536593
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
N-(2,5-dimethoxyphenyl)-2-(4-ethylanilino)propanamide
CID 51178496
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid (CID 1333182) is (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid is COc1ccc(OC)c(NC(=O)[C@@H](CC(=O)O)Cc2ccc(Br)cc2)c1.
What is the InChIKey of (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid?
The InChIKey is CKXTYOOQMQXOLQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-25-15-7-8-17(26-2)16(11-15)21-19(24)13(10-18(22)23)9-12-3-5-14(20)6-4-12/h3-8,11,13H,9-10H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1.
What are the key properties of (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid?
(3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid has a molecular weight of 422.28 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 1333182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).