2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid

C14H18BrNO4 — CID 61008318

IUPAC2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4/c1-2-8-16(10-14(18)19)13(17)7-9-20-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyBZCUFSFVMFHGCR-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.54
Rot. Bonds8

About 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid

2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid (PubChem CID 61008318) has the molecular formula C14H18BrNO4 and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid
PubChem CID61008318
Molecular FormulaC14H18BrNO4
Molecular Weight344.20 g/mol
Exact Mass343.04
IUPAC Name2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4/c1-2-8-16(10-14(18)19)13(17)7-9-20-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyBZCUFSFVMFHGCR-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methoxyphenoxy)propanoyl-propylamino]acetic acid
CID 61013285
4-(4-bromophenoxy)-N-(2-hydroxyethyl)-N-propylbutanamide
CID 60655942
N-[2-(4-bromophenoxy)ethyl]-N-methylbutanamide
CID 60629006
2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
2-[3-(4-bromophenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119348164
3-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpropanamide
CID 119336178
N-[2-(4-bromophenoxy)ethyl]-2-[butyl(methyl)amino]-N-methylacetamide
CID 56827978
2-[4-(2-methylphenoxy)butanoyl-propylamino]acetic acid
CID 61007178
2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
CID 119204843
4-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpentanamide
CID 120563461
2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
CID 43239733
3-(4-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 79381735

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid?
The IUPAC name of 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid (CID 61008318) is 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCOc1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid?
The InChIKey is BZCUFSFVMFHGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-2-8-16(10-14(18)19)13(17)7-9-20-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid?
2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid has a molecular weight of 344.20 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid is sourced from PubChem (CID 61008318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).