methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate

C20H31ClN2O6S — CID 70321503

IUPACmethyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate
SMILESCOC(=O)C(CS[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@]1(C)O)NC(C)=O
InChIInChI=1S/C20H31ClN2O6S/c1-12(24)22-15(18(27)29-3)11-30-20(16(25)13-7-5-4-6-8-13)19(2,28)14(9-10-21)17(26)23-20/h5,7,13-16,25,28H,4,6,8-11H2,1-3H3,(H,22,24)(H,23,26)/t13-,14+,15?,16+,19+,20+/m1/s1
InChIKeyGEDFPHWEUPATTJ-GTEYPWPXSA-N
MW463.00 g/mol
LogP0.94
Rot. Bonds9

About methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate

methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate (PubChem CID 70321503) has the molecular formula C20H31ClN2O6S and a molecular weight of 463.00 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate
PubChem CID70321503
Molecular FormulaC20H31ClN2O6S
Molecular Weight463.00 g/mol
Exact Mass462.16
IUPAC Namemethyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate
SMILESCOC(=O)C(CS[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@]1(C)O)NC(C)=O
InChIInChI=1S/C20H31ClN2O6S/c1-12(24)22-15(18(27)29-3)11-30-20(16(25)13-7-5-4-6-8-13)19(2,28)14(9-10-21)17(26)23-20/h5,7,13-16,25,28H,4,6,8-11H2,1-3H3,(H,22,24)(H,23,26)/t13-,14+,15?,16+,19+,20+/m1/s1
InChIKeyGEDFPHWEUPATTJ-GTEYPWPXSA-N
XLogP0.94
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate (CID 70321503) is methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate is COC(=O)C(CS[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@]1(C)O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate?
The InChIKey is GEDFPHWEUPATTJ-GTEYPWPXSA-N. The full InChI is InChI=1S/C20H31ClN2O6S/c1-12(24)22-15(18(27)29-3)11-30-20(16(25)13-7-5-4-6-8-13)19(2,28)14(9-10-21)17(26)23-20/h5,7,13-16,25,28H,4,6,8-11H2,1-3H3,(H,22,24)(H,23,26)/t13-,14+,15?,16+,19+,20+/m1/s1.
What are the key properties of methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate?
methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate has a molecular weight of 463.00 g/mol, XLogP of 0.94, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 70321503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).