(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid

C16H24N2O7S — CID 22811894

IUPAC(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@H](OC(=O)N2CCOCC2)C[C@H]1C(=O)O
InChIInChI=1S/C16H24N2O7S/c1-10(9-26-11(2)19)14(20)18-8-12(7-13(18)15(21)22)25-16(23)17-3-5-24-6-4-17/h10,12-13H,3-9H2,1-2H3,(H,21,22)/t10?,12-,13+/m1/s1
InChIKeyJINUAJVEWKTWHX-SOYIIFOFSA-N
MW388.44 g/mol
LogP0.43
Rot. Bonds5

About (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid

(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid (PubChem CID 22811894) has the molecular formula C16H24N2O7S and a molecular weight of 388.44 g/mol. Its IUPAC name is (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid
PubChem CID22811894
Molecular FormulaC16H24N2O7S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Name(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@H](OC(=O)N2CCOCC2)C[C@H]1C(=O)O
InChIInChI=1S/C16H24N2O7S/c1-10(9-26-11(2)19)14(20)18-8-12(7-13(18)15(21)22)25-16(23)17-3-5-24-6-4-17/h10,12-13H,3-9H2,1-2H3,(H,21,22)/t10?,12-,13+/m1/s1
InChIKeyJINUAJVEWKTWHX-SOYIIFOFSA-N
XLogP0.43
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
CID 88748156
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid
CID 88747241
1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid
CID 20554187
(2S,4R)-1-acetyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 59441027
(2S,4R)-1-acetyl-4-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 59441309
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 14036345
[5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate
CID 87961446
4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 115923907
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 54259808
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755
4-methyl-2-(morpholine-4-carbonyloxy)pentanoic acid
CID 54452684

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid (CID 22811894) is (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1C[C@H](OC(=O)N2CCOCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid?
The InChIKey is JINUAJVEWKTWHX-SOYIIFOFSA-N. The full InChI is InChI=1S/C16H24N2O7S/c1-10(9-26-11(2)19)14(20)18-8-12(7-13(18)15(21)22)25-16(23)17-3-5-24-6-4-17/h10,12-13H,3-9H2,1-2H3,(H,21,22)/t10?,12-,13+/m1/s1.
What are the key properties of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid has a molecular weight of 388.44 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22811894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).