(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C20H20N2O6S2 — CID 67524777

IUPAC(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCOCc1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)no1
InChIInChI=1S/C20H20N2O6S2/c1-12-18(13-6-4-3-5-7-13)20(12,19(23)24)22-30(25,26)17-9-8-16(29-17)15-10-14(11-27-2)28-21-15/h3-10,12,18,22H,11H2,1-2H3,(H,23,24)/t12-,18-,20+/m1/s1
InChIKeyBWRCTRRSYDRSAQ-LIUKBUMOSA-N
MW448.52 g/mol
LogP3.08
Rot. Bonds8

About (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 67524777) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID67524777
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Name(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCOCc1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)no1
InChIInChI=1S/C20H20N2O6S2/c1-12-18(13-6-4-3-5-7-13)20(12,19(23)24)22-30(25,26)17-9-8-16(29-17)15-10-14(11-27-2)28-21-15/h3-10,12,18,22H,11H2,1-2H3,(H,23,24)/t12-,18-,20+/m1/s1
InChIKeyBWRCTRRSYDRSAQ-LIUKBUMOSA-N
XLogP3.08
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 67524777) is (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is COCc1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)no1.
What is the InChIKey of (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is BWRCTRRSYDRSAQ-LIUKBUMOSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-12-18(13-6-4-3-5-7-13)20(12,19(23)24)22-30(25,26)17-9-8-16(29-17)15-10-14(11-27-2)28-21-15/h3-10,12,18,22H,11H2,1-2H3,(H,23,24)/t12-,18-,20+/m1/s1.
What are the key properties of (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).