2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

C19H18BrNO4 — CID 67128913

IUPAC2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1COc2cc(NC3COc4c(Br)cccc43)ccc21
InChIInChI=1S/C19H18BrNO4/c1-10(19(22)23)14-8-24-17-7-11(5-6-12(14)17)21-16-9-25-18-13(16)3-2-4-15(18)20/h2-7,10,14,16,21H,8-9H2,1H3,(H,22,23)/t10?,14-,16?/m0/s1
InChIKeyGZXRNSWXBVIGRA-BHKPVTDMSA-N
MW404.26 g/mol
LogP4.19
Rot. Bonds4

About 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 67128913) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID67128913
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1COc2cc(NC3COc4c(Br)cccc43)ccc21
InChIInChI=1S/C19H18BrNO4/c1-10(19(22)23)14-8-24-17-7-11(5-6-12(14)17)21-16-9-25-18-13(16)3-2-4-15(18)20/h2-7,10,14,16,21H,8-9H2,1H3,(H,22,23)/t10?,14-,16?/m0/s1
InChIKeyGZXRNSWXBVIGRA-BHKPVTDMSA-N
XLogP4.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 67128913) is 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is CC(C(=O)O)[C@@H]1COc2cc(NC3COc4c(Br)cccc43)ccc21.
What is the InChIKey of 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is GZXRNSWXBVIGRA-BHKPVTDMSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-10(19(22)23)14-8-24-17-7-11(5-6-12(14)17)21-16-9-25-18-13(16)3-2-4-15(18)20/h2-7,10,14,16,21H,8-9H2,1H3,(H,22,23)/t10?,14-,16?/m0/s1.
What are the key properties of 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 404.26 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 67128913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).