methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate

C21H31NO4S — CID 54009980

IUPACmethyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CSC(=O)CC(C)(C)C)c1c(C)ccc(C)c1C
InChIInChI=1S/C21H31NO4S/c1-13-9-10-14(2)19(15(13)3)22(16(4)20(25)26-8)17(23)12-27-18(24)11-21(5,6)7/h9-10,16H,11-12H2,1-8H3/t16-/m0/s1
InChIKeyKRQCIVQGDMTBQT-INIZCTEOSA-N
MW393.55 g/mol
LogP4.20
Rot. Bonds6

About methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate

methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate (PubChem CID 54009980) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate
PubChem CID54009980
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Namemethyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CSC(=O)CC(C)(C)C)c1c(C)ccc(C)c1C
InChIInChI=1S/C21H31NO4S/c1-13-9-10-14(2)19(15(13)3)22(16(4)20(25)26-8)17(23)12-27-18(24)11-21(5,6)7/h9-10,16H,11-12H2,1-8H3/t16-/m0/s1
InChIKeyKRQCIVQGDMTBQT-INIZCTEOSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.20
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-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate?
The IUPAC name of methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate (CID 54009980) is methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate is COC(=O)[C@H](C)N(C(=O)CSC(=O)CC(C)(C)C)c1c(C)ccc(C)c1C.
What is the InChIKey of methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate?
The InChIKey is KRQCIVQGDMTBQT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-13-9-10-14(2)19(15(13)3)22(16(4)20(25)26-8)17(23)12-27-18(24)11-21(5,6)7/h9-10,16H,11-12H2,1-8H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate?
methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate has a molecular weight of 393.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate is sourced from PubChem (CID 54009980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).