S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate

C15H26N2O4S — CID 12968644

IUPACS-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
SMILESCCSC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4S/c1-6-22-13(19)11-8-7-9-17(11)12(18)10(2)16-14(20)21-15(3,4)5/h10-11H,6-9H2,1-5H3,(H,16,20)/t10-,11-/m0/s1
InChIKeyMSLQFKWVUAALLB-QWRGUYRKSA-N
MW330.45 g/mol
LogP2.17
Rot. Bonds4

About S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate

S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate (PubChem CID 12968644) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
PubChem CID12968644
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC NameS-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
SMILESCCSC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4S/c1-6-22-13(19)11-8-7-9-17(11)12(18)10(2)16-14(20)21-15(3,4)5/h10-11H,6-9H2,1-5H3,(H,16,20)/t10-,11-/m0/s1
InChIKeyMSLQFKWVUAALLB-QWRGUYRKSA-N
XLogP2.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
CID 131968644
tert-butyl N-[(2S)-1-[(2R)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 124718139
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 7289325
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 51056037
tert-butyl (2R)-1-[2-(carbamoylamino)propanoyl]pyrrolidine-2-carboxylate
CID 81002932
tert-butyl (2R)-1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 81002762
ethyl N-methyl-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]carbamate
CID 54384473
tert-butyl N-[1-oxo-1-[2-(2-oxoethyl)pyrrolidin-1-yl]propan-2-yl]carbamate
CID 164676087
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate?
The IUPAC name of S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate (CID 12968644) is S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate.
What is the SMILES notation for S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate?
The canonical SMILES for S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate is CCSC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate?
The InChIKey is MSLQFKWVUAALLB-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-6-22-13(19)11-8-7-9-17(11)12(18)10(2)16-14(20)21-15(3,4)5/h10-11H,6-9H2,1-5H3,(H,16,20)/t10-,11-/m0/s1.
What are the key properties of S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate?
S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate has a molecular weight of 330.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate is sourced from PubChem (CID 12968644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).