2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid

C25H24N2O7S — CID 54412416

IUPAC2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCCC(NC(=O)OCc1ccccc1)(NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O
InChIInChI=1S/C25H24N2O7S/c1-2-14-25(23(28)29,26-24(30)33-16-17-8-4-3-5-9-17)27-35(31,32)18-12-13-22-20(15-18)19-10-6-7-11-21(19)34-22/h3-13,15,27H,2,14,16H2,1H3,(H,26,30)(H,28,29)
InChIKeyVVBASZBROIISTR-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.37
Rot. Bonds9

About 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid

2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 54412416) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID54412416
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCCC(NC(=O)OCc1ccccc1)(NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O
InChIInChI=1S/C25H24N2O7S/c1-2-14-25(23(28)29,26-24(30)33-16-17-8-4-3-5-9-17)27-35(31,32)18-12-13-22-20(15-18)19-10-6-7-11-21(19)34-22/h3-13,15,27H,2,14,16H2,1H3,(H,26,30)(H,28,29)
InChIKeyVVBASZBROIISTR-UHFFFAOYSA-N
XLogP4.37
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(4S,6S)-6-amino-8-(dibenzofuran-2-ylsulfonylamino)-7-hydroxy-2-methyl-5-oxononan-4-yl]carbamate
CID 70008201
(2S)-2-(dibenzofuran-2-ylsulfonylamino)pentanoic acid
CID 142643143
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
2-(dibenzofuran-2-ylsulfonylamino)-4-fluoro-4-methylpentanoic acid
CID 166666861
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
N-[4-(ethylamino)-3-oxobutan-2-yl]dibenzofuran-2-sulfonamide
CID 173217037
(2S)-2-(dibenzofuran-2-ylsulfonylamino)pentanedioic acid
CID 54105476
(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate
CID 40943653
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
benzyl N-(carbamoylamino)carbamate
CID 141421180
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 54412416) is 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid is CCCC(NC(=O)OCc1ccccc1)(NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O.
What is the InChIKey of 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is VVBASZBROIISTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-2-14-25(23(28)29,26-24(30)33-16-17-8-4-3-5-9-17)27-35(31,32)18-12-13-22-20(15-18)19-10-6-7-11-21(19)34-22/h3-13,15,27H,2,14,16H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid?
2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 496.54 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzofuran-2-ylsulfonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 54412416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).