3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid

C16H18BrNO4 — CID 120520019

IUPAC3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1cc(Br)c2oc(C(=O)N(CCC(=O)O)C(C)C)cc2c1
InChIInChI=1S/C16H18BrNO4/c1-9(2)18(5-4-14(19)20)16(21)13-8-11-6-10(3)7-12(17)15(11)22-13/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyMZBAFLYUAOZTHS-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.83
Rot. Bonds5

About 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid

3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 120520019) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID120520019
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1cc(Br)c2oc(C(=O)N(CCC(=O)O)C(C)C)cc2c1
InChIInChI=1S/C16H18BrNO4/c1-9(2)18(5-4-14(19)20)16(21)13-8-11-6-10(3)7-12(17)15(11)22-13/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyMZBAFLYUAOZTHS-UHFFFAOYSA-N
XLogP3.83
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid
CID 120519719
4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 120519414
3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid
CID 120519957
2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid
CID 120521963
3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 60830580
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
3-[(3-methoxy-1,2-oxazole-5-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520012
3-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120536514
2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid
CID 120515414
3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82766400

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid (CID 120520019) is 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid is Cc1cc(Br)c2oc(C(=O)N(CCC(=O)O)C(C)C)cc2c1.
What is the InChIKey of 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is MZBAFLYUAOZTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-9(2)18(5-4-14(19)20)16(21)13-8-11-6-10(3)7-12(17)15(11)22-13/h6-9H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 368.23 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 120520019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).