(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid

C18H20ClNO6S — CID 22811883

IUPAC(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20ClNO6S/c1-10(9-27-11(2)21)16(22)20-8-14(7-15(20)17(23)24)26-18(25)12-3-5-13(19)6-4-12/h3-6,10,14-15H,7-9H2,1-2H3,(H,23,24)/t10?,14-,15-/m0/s1
InChIKeyNDBCDIOZRQEVMT-YSYSQYOCSA-N
MW413.88 g/mol
LogP2.47
Rot. Bonds6

About (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid (PubChem CID 22811883) has the molecular formula C18H20ClNO6S and a molecular weight of 413.88 g/mol. Its IUPAC name is (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid
PubChem CID22811883
Molecular FormulaC18H20ClNO6S
Molecular Weight413.88 g/mol
Exact Mass413.07
IUPAC Name(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20ClNO6S/c1-10(9-27-11(2)21)16(22)20-8-14(7-15(20)17(23)24)26-18(25)12-3-5-13(19)6-4-12/h3-6,10,14-15H,7-9H2,1-2H3,(H,23,24)/t10?,14-,15-/m0/s1
InChIKeyNDBCDIOZRQEVMT-YSYSQYOCSA-N
XLogP2.47
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid (CID 22811883) is (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1C[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is NDBCDIOZRQEVMT-YSYSQYOCSA-N. The full InChI is InChI=1S/C18H20ClNO6S/c1-10(9-27-11(2)21)16(22)20-8-14(7-15(20)17(23)24)26-18(25)12-3-5-13(19)6-4-12/h3-6,10,14-15H,7-9H2,1-2H3,(H,23,24)/t10?,14-,15-/m0/s1.
What are the key properties of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 413.88 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22811883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).