2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid

C13H15BrN2O4 — CID 43387616

IUPAC2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O4/c14-10-3-1-2-9(6-10)4-5-11(17)15-7-12(18)16-8-13(19)20/h1-3,6H,4-5,7-8H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyDDZXXJBILYKIFP-UHFFFAOYSA-N
MW343.18 g/mol
LogP0.70
Rot. Bonds7

About 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid

2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid (PubChem CID 43387616) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
PubChem CID43387616
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O4/c14-10-3-1-2-9(6-10)4-5-11(17)15-7-12(18)16-8-13(19)20/h1-3,6H,4-5,7-8H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyDDZXXJBILYKIFP-UHFFFAOYSA-N
XLogP0.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
3-(3-bromophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119502303
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83029524
2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid
CID 60667850
3-(3-bromophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80717586
3-(3-bromophenyl)-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 127122417
2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid
CID 115429457
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 64671922
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid (CID 43387616) is 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CCc1cccc(Br)c1.
What is the InChIKey of 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid?
The InChIKey is DDZXXJBILYKIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-10-3-1-2-9(6-10)4-5-11(17)15-7-12(18)16-8-13(19)20/h1-3,6H,4-5,7-8H2,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid?
2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid has a molecular weight of 343.18 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 43387616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).