2-(3-bromophenyl)-2-(propanoylamino)acetic acid

C11H12BrNO3 — CID 82094115

IUPAC2-(3-bromophenyl)-2-(propanoylamino)acetic acid
SMILESCCC(=O)NC(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-2-9(14)13-10(11(15)16)7-4-3-5-8(12)6-7/h3-6,10H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyVCZINENWQLWALK-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.10
Rot. Bonds4

About 2-(3-bromophenyl)-2-(propanoylamino)acetic acid

2-(3-bromophenyl)-2-(propanoylamino)acetic acid (PubChem CID 82094115) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(propanoylamino)acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(propanoylamino)acetic acid
PubChem CID82094115
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-(3-bromophenyl)-2-(propanoylamino)acetic acid
SMILESCCC(=O)NC(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-2-9(14)13-10(11(15)16)7-4-3-5-8(12)6-7/h3-6,10H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyVCZINENWQLWALK-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-3,3-dimethylbutanamide
CID 95304362
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
2-(propanoylamino)-2-pyridin-3-ylacetic acid
CID 82077606
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
2-amino-3-[[(1R)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 103257311
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(propanoylamino)acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-(propanoylamino)acetic acid (CID 82094115) is 2-(3-bromophenyl)-2-(propanoylamino)acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-(propanoylamino)acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-(propanoylamino)acetic acid is CCC(=O)NC(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-(propanoylamino)acetic acid?
The InChIKey is VCZINENWQLWALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-9(14)13-10(11(15)16)7-4-3-5-8(12)6-7/h3-6,10H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-bromophenyl)-2-(propanoylamino)acetic acid?
2-(3-bromophenyl)-2-(propanoylamino)acetic acid has a molecular weight of 286.12 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(propanoylamino)acetic acid is sourced from PubChem (CID 82094115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).