2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid

C14H18BrNO3 — CID 55233393

IUPAC2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid
SMILESCC(=O)N(C(C)C)C(C)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-9(2)16(10(3)17)14(4,13(18)19)11-5-7-12(15)8-6-11/h5-9H,1-4H3,(H,18,19)
InChIKeyGXTQUBRBXYEOMR-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.01
Rot. Bonds4

About 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid

2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid (PubChem CID 55233393) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid
PubChem CID55233393
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid
SMILESCC(=O)N(C(C)C)C(C)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-9(2)16(10(3)17)14(4,13(18)19)11-5-7-12(15)8-6-11/h5-9H,1-4H3,(H,18,19)
InChIKeyGXTQUBRBXYEOMR-UHFFFAOYSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)propanoic acid
CID 63703799
2-[acetyl(propan-2-yl)amino]-2-[4-(dimethylamino)phenyl]propanoic acid
CID 63703243
2-[acetyl(propan-2-yl)amino]-2-pyridin-3-ylpropanoic acid
CID 63704055
2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid
CID 114994570
2-[acetyl(ethyl)amino]-2-(4-propan-2-ylphenyl)propanoic acid
CID 63701433
2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid
CID 63689799
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 63705318
2-[acetyl(propan-2-yl)amino]-3-methyl-2-phenylbutanoic acid
CID 63704049
2-(4-ethylphenyl)-2-[formyl(propan-2-yl)amino]propanoic acid
CID 63705343
2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid
CID 166317487
2-[acetyl(propan-2-yl)amino]-2-(4-tert-butylphenyl)acetic acid
CID 63703523
[2-(4-bromophenyl)-2-hydroxypropyl] acetate
CID 126832799

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid?
The IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid (CID 55233393) is 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid?
The canonical SMILES for 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid is CC(=O)N(C(C)C)C(C)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid?
The InChIKey is GXTQUBRBXYEOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(2)16(10(3)17)14(4,13(18)19)11-5-7-12(15)8-6-11/h5-9H,1-4H3,(H,18,19).
What are the key properties of 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid?
2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid has a molecular weight of 328.21 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 55233393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).