methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate

C22H29NO7S2 — CID 11698721

IUPACmethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C22H29NO7S2/c1-14(24)29-19-9-8-16(13-20(19)30-15(2)25)12-18(22(27)28-3)23-21(26)7-5-4-6-17-10-11-31-32-17/h8-9,13,17-18H,4-7,10-12H2,1-3H3,(H,23,26)/t17-,18+/m1/s1
InChIKeySMJPKKTWKMONJW-MSOLQXFVSA-N
MW483.61 g/mol
LogP3.45
Rot. Bonds11

About methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate

methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate (PubChem CID 11698721) has the molecular formula C22H29NO7S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate
PubChem CID11698721
Molecular FormulaC22H29NO7S2
Molecular Weight483.61 g/mol
Exact Mass483.14
IUPAC Namemethyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C22H29NO7S2/c1-14(24)29-19-9-8-16(13-20(19)30-15(2)25)12-18(22(27)28-3)23-21(26)7-5-4-6-17-10-11-31-32-17/h8-9,13,17-18H,4-7,10-12H2,1-3H3,(H,23,26)/t17-,18+/m1/s1
InChIKeySMJPKKTWKMONJW-MSOLQXFVSA-N
XLogP3.45
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate (CID 11698721) is methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate is COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate?
The InChIKey is SMJPKKTWKMONJW-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H29NO7S2/c1-14(24)29-19-9-8-16(13-20(19)30-15(2)25)12-18(22(27)28-3)23-21(26)7-5-4-6-17-10-11-31-32-17/h8-9,13,17-18H,4-7,10-12H2,1-3H3,(H,23,26)/t17-,18+/m1/s1.
What are the key properties of methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate?
methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate has a molecular weight of 483.61 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propanoate is sourced from PubChem (CID 11698721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).