(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid

C13H16BrNO5 — CID 78947500

IUPAC(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(Br)c([C@H](CC(=O)O)NC(C)=O)cc1OC
InChIInChI=1S/C13H16BrNO5/c1-7(16)15-10(6-13(17)18)8-4-11(19-2)12(20-3)5-9(8)14/h4-5,10H,6H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyCHHUOZDZQCIRCM-JTQLQIEISA-N
MW346.18 g/mol
LogP2.12
Rot. Bonds6

About (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid

(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid (PubChem CID 78947500) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
PubChem CID78947500
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Name(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(Br)c([C@H](CC(=O)O)NC(C)=O)cc1OC
InChIInChI=1S/C13H16BrNO5/c1-7(16)15-10(6-13(17)18)8-4-11(19-2)12(20-3)5-9(8)14/h4-5,10H,6H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyCHHUOZDZQCIRCM-JTQLQIEISA-N
XLogP2.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide
CID 45277833
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
3-(ethylamino)-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 65233872
N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831307
N-[(2-bromo-4,5-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]acetamide
CID 3767206
(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
CID 63650220
2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223781
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
(3R)-3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63649897

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid (CID 78947500) is (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid is COc1cc(Br)c([C@H](CC(=O)O)NC(C)=O)cc1OC.
What is the InChIKey of (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid?
The InChIKey is CHHUOZDZQCIRCM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-7(16)15-10(6-13(17)18)8-4-11(19-2)12(20-3)5-9(8)14/h4-5,10H,6H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid?
(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid has a molecular weight of 346.18 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 78947500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).