2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid

C13H14BrNO6 — CID 78910189

IUPAC2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCOc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H14BrNO6/c14-8-2-1-3-9(6-8)21-5-4-11(16)15-10(13(19)20)7-12(17)18/h1-3,6,10H,4-5,7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyDRTCZJRXZGICOP-UHFFFAOYSA-N
MW360.16 g/mol
LogP1.26
Rot. Bonds8

About 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid

2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid (PubChem CID 78910189) has the molecular formula C13H14BrNO6 and a molecular weight of 360.16 g/mol. Its IUPAC name is 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
PubChem CID78910189
Molecular FormulaC13H14BrNO6
Molecular Weight360.16 g/mol
Exact Mass359.00
IUPAC Name2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCOc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H14BrNO6/c14-8-2-1-3-9(6-8)21-5-4-11(16)15-10(13(19)20)7-12(17)18/h1-3,6,10H,4-5,7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyDRTCZJRXZGICOP-UHFFFAOYSA-N
XLogP1.26
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
3-(3-bromophenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782567
2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
CID 43387178
2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61243301
N-(1-amino-4-methylpentan-2-yl)-3-(3-bromophenoxy)propanamide;hydrochloride
CID 119586507
3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450040
N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
CID 51308711
N-(1-amino-2-methylpropan-2-yl)-3-(3-bromophenoxy)propanamide
CID 119522531
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid?
The IUPAC name of 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid (CID 78910189) is 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid?
The canonical SMILES for 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid is O=C(O)CC(NC(=O)CCOc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid?
The InChIKey is DRTCZJRXZGICOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO6/c14-8-2-1-3-9(6-8)21-5-4-11(16)15-10(13(19)20)7-12(17)18/h1-3,6,10H,4-5,7H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid?
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid has a molecular weight of 360.16 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid is sourced from PubChem (CID 78910189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).