3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid

C14H15Br2NO4 — CID 60845588

IUPAC3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)COc1ccc(Br)cc1Br)C1CC1
InChIInChI=1S/C14H15Br2NO4/c15-9-1-4-12(11(16)7-9)21-8-13(18)17(10-2-3-10)6-5-14(19)20/h1,4,7,10H,2-3,5-6,8H2,(H,19,20)
InChIKeyPHTVUVLUPWYZHS-UHFFFAOYSA-N
MW421.09 g/mol
LogP3.06
Rot. Bonds7

About 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid

3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid (PubChem CID 60845588) has the molecular formula C14H15Br2NO4 and a molecular weight of 421.09 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
PubChem CID60845588
Molecular FormulaC14H15Br2NO4
Molecular Weight421.09 g/mol
Exact Mass418.94
IUPAC Name3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)COc1ccc(Br)cc1Br)C1CC1
InChIInChI=1S/C14H15Br2NO4/c15-9-1-4-12(11(16)7-9)21-8-13(18)17(10-2-3-10)6-5-14(19)20/h1,4,7,10H,2-3,5-6,8H2,(H,19,20)
InChIKeyPHTVUVLUPWYZHS-UHFFFAOYSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.09
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid
CID 60845240
N-cyclopropyl-2-(2,4-dibromophenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 26378786
4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid
CID 43092375
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid
CID 60825836
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 60843698
2-(2,4-dibromophenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 60655130
3-[[2-(2-cyanophenoxy)acetyl]-cyclopropylamino]propanoic acid
CID 60844199
2-(2-amino-4-bromophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 65431648
3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
CID 60845778
N-(3-bromophenyl)-3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 84565965
2-(2,4-dibromophenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106122198
2-[[2-(2,4-dibromophenoxy)acetyl]amino]oxyacetic acid
CID 60668042

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid (CID 60845588) is 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid is O=C(O)CCN(C(=O)COc1ccc(Br)cc1Br)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid?
The InChIKey is PHTVUVLUPWYZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO4/c15-9-1-4-12(11(16)7-9)21-8-13(18)17(10-2-3-10)6-5-14(19)20/h1,4,7,10H,2-3,5-6,8H2,(H,19,20).
What are the key properties of 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid?
3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid has a molecular weight of 421.09 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 60845588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).