3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid

C11H12BrNO3 — CID 115729925

IUPAC3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1ccccc1Br
InChIInChI=1S/C11H12BrNO3/c12-9-4-2-1-3-8(9)7-10(14)13-6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyDIVKBGKESBTLHB-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.58
Rot. Bonds5

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

3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid (PubChem CID 115729925) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid
PubChem CID115729925
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1ccccc1Br
InChIInChI=1S/C11H12BrNO3/c12-9-4-2-1-3-8(9)7-10(14)13-6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyDIVKBGKESBTLHB-UHFFFAOYSA-N
XLogP1.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 86025438
4-[3-(2-bromophenyl)propanoylamino]butanoic acid
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2-(2-bromophenyl)-N-pentylacetamide
CID 113098374
3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid
CID 119177045
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
3-[[2-(2-ethoxyphenyl)acetyl]amino]propanoic acid
CID 68548212
2-(2-bromophenyl)-N-[2-(cyclopropylamino)ethyl]acetamide;hydrochloride
CID 86813788
1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium
CID 163432580
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
2-(2-bromophenyl)-N-[2-[methylsulfonyl(propyl)amino]ethyl]acetamide
CID 113064894
3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid
CID 122018494
2-(2-bromophenyl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 113099769

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid (CID 115729925) is 3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid is O=C(O)CCNC(=O)Cc1ccccc1Br.
What is the InChIKey of 3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid?
The InChIKey is DIVKBGKESBTLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-9-4-2-1-3-8(9)7-10(14)13-6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid?
3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid has a molecular weight of 286.12 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 115729925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).