3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid

C11H12BrNO3 — CID 62232239

IUPAC3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
SMILESCC(NC(=O)CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c1-7(13-10(14)6-11(15)16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyUYMKTYQYVQPTBY-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.10
Rot. Bonds4

About 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid

3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 62232239) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
PubChem CID62232239
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
SMILESCC(NC(=O)CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c1-7(13-10(14)6-11(15)16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyUYMKTYQYVQPTBY-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 ≤ 500286.13
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
CID 166098925
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966
3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid
CID 55049684
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide
CID 99990591
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 81359750
N-[1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 60646828
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24635359

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid (CID 62232239) is 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid is CC(NC(=O)CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is UYMKTYQYVQPTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7(13-10(14)6-11(15)16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid?
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 286.13 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 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62232239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).