2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid

C14H18BrNO4 — CID 119209283

IUPAC2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
SMILESCC(C)Oc1cc(Br)cc(C(=O)N(C)C(C)C(=O)O)c1
InChIInChI=1S/C14H18BrNO4/c1-8(2)20-12-6-10(5-11(15)7-12)13(17)16(4)9(3)14(18)19/h5-9H,1-4H3,(H,18,19)
InChIKeyLEELIHOVDHEGPP-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.78
Rot. Bonds5

About 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid

2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid (PubChem CID 119209283) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
PubChem CID119209283
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
SMILESCC(C)Oc1cc(Br)cc(C(=O)N(C)C(C)C(=O)O)c1
InChIInChI=1S/C14H18BrNO4/c1-8(2)20-12-6-10(5-11(15)7-12)13(17)16(4)9(3)14(18)19/h5-9H,1-4H3,(H,18,19)
InChIKeyLEELIHOVDHEGPP-UHFFFAOYSA-N
XLogP2.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid (CID 119209283) is 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid is CC(C)Oc1cc(Br)cc(C(=O)N(C)C(C)C(=O)O)c1.
What is the InChIKey of 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid?
The InChIKey is LEELIHOVDHEGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-8(2)20-12-6-10(5-11(15)7-12)13(17)16(4)9(3)14(18)19/h5-9H,1-4H3,(H,18,19).
What are the key properties of 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid?
2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 119209283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).