3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid

C14H17BrClNO3 — CID 120685970

IUPAC3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCc1cc(Cl)ccc1Br
InChIInChI=1S/C14H17BrClNO3/c1-2-17(8-7-14(19)20)13(18)6-3-10-9-11(16)4-5-12(10)15/h4-5,9H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyTUEQHUCQZVQJRS-UHFFFAOYSA-N
MW362.65 g/mol
LogP3.36
Rot. Bonds7

About 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid

3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid (PubChem CID 120685970) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid
PubChem CID120685970
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Name3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCc1cc(Cl)ccc1Br
InChIInChI=1S/C14H17BrClNO3/c1-2-17(8-7-14(19)20)13(18)6-3-10-9-11(16)4-5-12(10)15/h4-5,9H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyTUEQHUCQZVQJRS-UHFFFAOYSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
CID 75516401
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
CID 120687050
3-(2,4-dichlorophenyl)-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115771344
3-(2-bromo-5-chlorophenyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119506421
3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid
CID 119191067
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117
3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid
CID 119191093
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
CID 120701937
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
CID 61006968
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid
CID 61008139
N-(1-amino-2-methylpropan-2-yl)-3-(2-bromo-5-chlorophenyl)propanamide
CID 119522730

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid (CID 120685970) is 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)CCc1cc(Cl)ccc1Br.
What is the InChIKey of 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid?
The InChIKey is TUEQHUCQZVQJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-2-17(8-7-14(19)20)13(18)6-3-10-9-11(16)4-5-12(10)15/h4-5,9H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid?
3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid has a molecular weight of 362.65 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid is sourced from PubChem (CID 120685970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).