3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid

C12H15BrN2O3 — CID 43466628

IUPAC3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1cc(NC(=O)CNCCC(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-8-6-9(2-3-10(8)13)15-11(16)7-14-5-4-12(17)18/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPQNYZYOBOQWAAU-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.76
Rot. Bonds6

About 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid

3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 43466628) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID43466628
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1cc(NC(=O)CNCCC(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-8-6-9(2-3-10(8)13)15-11(16)7-14-5-4-12(17)18/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyPQNYZYOBOQWAAU-UHFFFAOYSA-N
XLogP1.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466525
N-(4-bromo-3-methylphenyl)-2-(pentylamino)acetamide
CID 109005999
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
N-(4-bromo-3-methylphenyl)-2-[(2-methylphenyl)methylamino]acetamide
CID 108996610
N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109024054
N-(4-bromo-3-methylphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998182
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 43135768
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79812941
N-(4-bromo-3-methylphenyl)-3-[(2-fluorophenyl)methylamino]propanamide
CID 109020973
N'-(4-bromo-3-methylphenyl)-N-(3-fluorophenyl)propanediamide
CID 108956592

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid (CID 43466628) is 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid is Cc1cc(NC(=O)CNCCC(=O)O)ccc1Br.
What is the InChIKey of 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is PQNYZYOBOQWAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8-6-9(2-3-10(8)13)15-11(16)7-14-5-4-12(17)18/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid?
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 315.17 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43466628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).