2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid

C18H24BrNO4 — CID 119203225

IUPAC2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid
SMILESCOCCC(Cc1cccc(Br)c1)C(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C18H24BrNO4/c1-12(18(22)23)20(16-6-7-16)17(21)14(8-9-24-2)10-13-4-3-5-15(19)11-13/h3-5,11-12,14,16H,6-10H2,1-2H3,(H,22,23)
InChIKeyOLTSDKKZRYFRFA-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.11
Rot. Bonds9

About 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid

2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid (PubChem CID 119203225) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid
PubChem CID119203225
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid
SMILESCOCCC(Cc1cccc(Br)c1)C(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C18H24BrNO4/c1-12(18(22)23)20(16-6-7-16)17(21)14(8-9-24-2)10-13-4-3-5-15(19)11-13/h3-5,11-12,14,16H,6-10H2,1-2H3,(H,22,23)
InChIKeyOLTSDKKZRYFRFA-UHFFFAOYSA-N
XLogP3.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
CID 119375894
1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
CID 119167743
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride
CID 119633686
2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651253
2-[(3-bromophenyl)methyl]-4-methoxy-N-(2-piperidin-3-ylethyl)butanamide
CID 119558350
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid
CID 119228760
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid (CID 119203225) is 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid is COCCC(Cc1cccc(Br)c1)C(=O)N(C1CC1)C(C)C(=O)O.
What is the InChIKey of 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid?
The InChIKey is OLTSDKKZRYFRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-12(18(22)23)20(16-6-7-16)17(21)14(8-9-24-2)10-13-4-3-5-15(19)11-13/h3-5,11-12,14,16H,6-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid?
2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid has a molecular weight of 398.30 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 119203225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).