2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid

C14H18BrNO3 — CID 119204843

IUPAC2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCc1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-2-9-16(10-14(18)19)13(17)8-7-11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyJOZUMMAEKTTZQO-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.70
Rot. Bonds7

About 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid

2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid (PubChem CID 119204843) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
PubChem CID119204843
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCc1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-2-9-16(10-14(18)19)13(17)8-7-11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyJOZUMMAEKTTZQO-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 119954973
2-[propyl(3-pyridin-2-ylpropanoyl)amino]acetic acid
CID 114289646
2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid
CID 120519580
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
2-[[2-(2-fluorophenyl)acetyl]-propylamino]acetic acid
CID 61011390
3-(2-bromophenyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)propanamide
CID 111596500
2-(2-bromophenyl)-N-[2-(dipropylamino)-2-oxoethyl]acetamide
CID 112995770
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
3-(2-aminophenyl)-N-ethyl-N-propylpropanamide
CID 43309247
methyl 2-[3-(2-aminophenyl)propanoyl-propylamino]acetate
CID 107272868
2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid
CID 120519625
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid?
The IUPAC name of 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid (CID 119204843) is 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCc1ccccc1Br.
What is the InChIKey of 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid?
The InChIKey is JOZUMMAEKTTZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-2-9-16(10-14(18)19)13(17)8-7-11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid?
2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid has a molecular weight of 328.21 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid is sourced from PubChem (CID 119204843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).