3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid

C11H12BrNO4 — CID 82317034

IUPAC3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4/c12-8-1-3-9(4-2-8)13(7-11(16)17)6-5-10(14)15/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyBZDMEXLZWWDRAL-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.81
Rot. Bonds6

About 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid

3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid (PubChem CID 82317034) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
PubChem CID82317034
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4/c12-8-1-3-9(4-2-8)13(7-11(16)17)6-5-10(14)15/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyBZDMEXLZWWDRAL-UHFFFAOYSA-N
XLogP1.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376
3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
CID 60873032
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
2-(4-chloro-N-[3-(methylamino)-3-oxopropyl]anilino)acetic acid
CID 62324660
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
CID 114473132
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
CID 60839400
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid?
The IUPAC name of 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid (CID 82317034) is 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid is O=C(O)CCN(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid?
The InChIKey is BZDMEXLZWWDRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-8-1-3-9(4-2-8)13(7-11(16)17)6-5-10(14)15/h1-4H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid?
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid has a molecular weight of 302.12 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid is sourced from PubChem (CID 82317034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).