methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate

C21H27NO8S — CID 165012869

IUPACmethyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CS[C@@H]1OC[C@@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)NC(=O)c1ccccc1
InChIInChI=1S/C21H27NO8S/c1-12-10-28-21(18(30-14(3)24)17(12)29-13(2)23)31-11-16(20(26)27-4)22-19(25)15-8-6-5-7-9-15/h5-9,12,16-18,21H,10-11H2,1-4H3,(H,22,25)/t12-,16+,17-,18+,21+/m1/s1
InChIKeyJYTWIGJSERHKFN-IULXSRMISA-N
MW453.51 g/mol
LogP1.55
Rot. Bonds8

About methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate

methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate (PubChem CID 165012869) has the molecular formula C21H27NO8S and a molecular weight of 453.51 g/mol. Its IUPAC name is methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate
PubChem CID165012869
Molecular FormulaC21H27NO8S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Namemethyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CS[C@@H]1OC[C@@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)NC(=O)c1ccccc1
InChIInChI=1S/C21H27NO8S/c1-12-10-28-21(18(30-14(3)24)17(12)29-13(2)23)31-11-16(20(26)27-4)22-19(25)15-8-6-5-7-9-15/h5-9,12,16-18,21H,10-11H2,1-4H3,(H,22,25)/t12-,16+,17-,18+,21+/m1/s1
InChIKeyJYTWIGJSERHKFN-IULXSRMISA-N
XLogP1.55
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate (CID 165012869) is methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate is COC(=O)[C@H](CS[C@@H]1OC[C@@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate?
The InChIKey is JYTWIGJSERHKFN-IULXSRMISA-N. The full InChI is InChI=1S/C21H27NO8S/c1-12-10-28-21(18(30-14(3)24)17(12)29-13(2)23)31-11-16(20(26)27-4)22-19(25)15-8-6-5-7-9-15/h5-9,12,16-18,21H,10-11H2,1-4H3,(H,22,25)/t12-,16+,17-,18+,21+/m1/s1.
What are the key properties of methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate?
methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate has a molecular weight of 453.51 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 165012869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).