2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid

C27H29NO6S — CID 58159079

IUPAC2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid
SMILESC=CC[C@@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc(COC)cc1)C(=O)O
InChIInChI=1S/C27H29NO6S/c1-3-7-24-23(16-25(34-24)22-11-6-9-19-8-4-5-10-21(19)22)26(27(29)30)28-35(31,32)20-14-12-18(13-15-20)17-33-2/h3-6,8-15,23-26,28H,1,7,16-17H2,2H3,(H,29,30)/t23-,24-,25?,26?/m0/s1
InChIKeySFLTWJQKTFTSLR-ZCCOPBOASA-N
MW495.60 g/mol
LogP4.44
Rot. Bonds10

About 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid

2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid (PubChem CID 58159079) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid
PubChem CID58159079
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid
SMILESC=CC[C@@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc(COC)cc1)C(=O)O
InChIInChI=1S/C27H29NO6S/c1-3-7-24-23(16-25(34-24)22-11-6-9-19-8-4-5-10-21(19)22)26(27(29)30)28-35(31,32)20-14-12-18(13-15-20)17-33-2/h3-6,8-15,23-26,28H,1,7,16-17H2,2H3,(H,29,30)/t23-,24-,25?,26?/m0/s1
InChIKeySFLTWJQKTFTSLR-ZCCOPBOASA-N
XLogP4.44
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
The IUPAC name of 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid (CID 58159079) is 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
The canonical SMILES for 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid is C=CC[C@@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc(COC)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
The InChIKey is SFLTWJQKTFTSLR-ZCCOPBOASA-N. The full InChI is InChI=1S/C27H29NO6S/c1-3-7-24-23(16-25(34-24)22-11-6-9-19-8-4-5-10-21(19)22)26(27(29)30)28-35(31,32)20-14-12-18(13-15-20)17-33-2/h3-6,8-15,23-26,28H,1,7,16-17H2,2H3,(H,29,30)/t23-,24-,25?,26?/m0/s1.
What are the key properties of 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid has a molecular weight of 495.60 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid is sourced from PubChem (CID 58159079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).