(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate

C26H25NO7S — CID 41082125

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate
SMILESCc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)[C@H](C)O)cc(=O)oc2c1C
InChIInChI=1S/C26H25NO7S/c1-15-8-11-22-20(13-23(29)34-25(22)16(15)2)14-33-26(30)24(17(3)28)27-35(31,32)21-10-9-18-6-4-5-7-19(18)12-21/h4-13,17,24,27-28H,14H2,1-3H3/t17-,24-/m0/s1
InChIKeyORYZOSRHOXEIDP-XDHUDOTRSA-N
MW495.55 g/mol
LogP3.33
Rot. Bonds7

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate (PubChem CID 41082125) has the molecular formula C26H25NO7S and a molecular weight of 495.55 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate
PubChem CID41082125
Molecular FormulaC26H25NO7S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate
SMILESCc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)[C@H](C)O)cc(=O)oc2c1C
InChIInChI=1S/C26H25NO7S/c1-15-8-11-22-20(13-23(29)34-25(22)16(15)2)14-33-26(30)24(17(3)28)27-35(31,32)21-10-9-18-6-4-5-7-19(18)12-21/h4-13,17,24,27-28H,14H2,1-3H3/t17-,24-/m0/s1
InChIKeyORYZOSRHOXEIDP-XDHUDOTRSA-N
XLogP3.33
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
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CID 2536826
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51556586
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4853073
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate (CID 41082125) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate is Cc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)[C@H](C)O)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate?
The InChIKey is ORYZOSRHOXEIDP-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H25NO7S/c1-15-8-11-22-20(13-23(29)34-25(22)16(15)2)14-33-26(30)24(17(3)28)27-35(31,32)21-10-9-18-6-4-5-7-19(18)12-21/h4-13,17,24,27-28H,14H2,1-3H3/t17-,24-/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate has a molecular weight of 495.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate is sourced from PubChem (CID 41082125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).