methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate

C20H26ClNO4S — CID 88751690

IUPACmethyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CSC(=O)C1CCCC1)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C20H26ClNO4S/c1-12-9-10-16(21)13(2)18(12)22(14(3)19(24)26-4)17(23)11-27-20(25)15-7-5-6-8-15/h9-10,14-15H,5-8,11H2,1-4H3/t14-/m0/s1
InChIKeyGLRKRJDYKDJHHS-AWEZNQCLSA-N
MW411.95 g/mol
LogP4.30
Rot. Bonds6

About methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate

methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate (PubChem CID 88751690) has the molecular formula C20H26ClNO4S and a molecular weight of 411.95 g/mol. Its IUPAC name is methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
PubChem CID88751690
Molecular FormulaC20H26ClNO4S
Molecular Weight411.95 g/mol
Exact Mass411.13
IUPAC Namemethyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CSC(=O)C1CCCC1)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C20H26ClNO4S/c1-12-9-10-16(21)13(2)18(12)22(14(3)19(24)26-4)17(23)11-27-20(25)15-7-5-6-8-15/h9-10,14-15H,5-8,11H2,1-4H3/t14-/m0/s1
InChIKeyGLRKRJDYKDJHHS-AWEZNQCLSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate (CID 88751690) is methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate is COC(=O)[C@H](C)N(C(=O)CSC(=O)C1CCCC1)c1c(C)ccc(Cl)c1C.
What is the InChIKey of methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The InChIKey is GLRKRJDYKDJHHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26ClNO4S/c1-12-9-10-16(21)13(2)18(12)22(14(3)19(24)26-4)17(23)11-27-20(25)15-7-5-6-8-15/h9-10,14-15H,5-8,11H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate has a molecular weight of 411.95 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 88751690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).