2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid

C13H15BrClNO3 — CID 120687050

IUPAC2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1cc(Cl)ccc1Br)C(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-2-11(13(18)19)16-12(17)6-3-8-7-9(15)4-5-10(8)14/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyRHJNTHYUPLWRAP-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.01
Rot. Bonds6

About 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid

2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid (PubChem CID 120687050) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
PubChem CID120687050
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1cc(Cl)ccc1Br)C(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-2-11(13(18)19)16-12(17)6-3-8-7-9(15)4-5-10(8)14/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyRHJNTHYUPLWRAP-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
CID 120701937
2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid
CID 119223283
3-(2-bromo-5-chlorophenyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119506421
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]butanoic acid
CID 43388208
N-(3-amino-2-methylpropyl)-3-(2-bromo-5-chlorophenyl)propanamide
CID 119995419
2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid
CID 58222118
N-(1-amino-2-methylpropan-2-yl)-3-(2-bromo-5-chlorophenyl)propanamide
CID 119522730
1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 120688371
3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 66160355
N-(3-amino-2-methylpropyl)-3-(2-bromo-5-chlorophenyl)propanamide;hydrochloride
CID 119995418
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(2-bromo-5-chlorophenyl)propanamide
CID 119606815
3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid
CID 120685970

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid (CID 120687050) is 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid is CCC(NC(=O)CCc1cc(Cl)ccc1Br)C(=O)O.
What is the InChIKey of 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid?
The InChIKey is RHJNTHYUPLWRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-2-11(13(18)19)16-12(17)6-3-8-7-9(15)4-5-10(8)14/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid?
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid has a molecular weight of 348.62 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 120687050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).