(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid

C28H35NO7 — CID 102257709

IUPAC(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(OCCOC(=O)C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C28H35NO7/c1-27(2,3)17-13-19-23(26(33)36-24(19)20(14-17)28(4,5)6)16-7-9-18(10-8-16)34-11-12-35-22(30)15-21(29)25(31)32/h7-10,13-14,21,23H,11-12,15,29H2,1-6H3,(H,31,32)/t21-,23?/m0/s1
InChIKeySNIINQJEAQAQOM-BBQAJUCSSA-N
MW497.59 g/mol
LogP4.06
Rot. Bonds8

About (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid

(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 102257709) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid
PubChem CID102257709
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(OCCOC(=O)C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C28H35NO7/c1-27(2,3)17-13-19-23(26(33)36-24(19)20(14-17)28(4,5)6)16-7-9-18(10-8-16)34-11-12-35-22(30)15-21(29)25(31)32/h7-10,13-14,21,23H,11-12,15,29H2,1-6H3,(H,31,32)/t21-,23?/m0/s1
InChIKeySNIINQJEAQAQOM-BBQAJUCSSA-N
XLogP4.06
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid (CID 102257709) is (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc(OCCOC(=O)C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid?
The InChIKey is SNIINQJEAQAQOM-BBQAJUCSSA-N. The full InChI is InChI=1S/C28H35NO7/c1-27(2,3)17-13-19-23(26(33)36-24(19)20(14-17)28(4,5)6)16-7-9-18(10-8-16)34-11-12-35-22(30)15-21(29)25(31)32/h7-10,13-14,21,23H,11-12,15,29H2,1-6H3,(H,31,32)/t21-,23?/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid?
(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 497.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 102257709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).