(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid

C12H20N2O5S — CID 59926752

IUPAC(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=S)N1CC[C@H](O)[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O5S/c1-12(2,3)19-11(18)13-6-8(20)14-5-4-7(15)9(14)10(16)17/h7,9,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t7-,9-/m0/s1
InChIKeyIWDVZDRCYUCZAF-CBAPKCEASA-N
MW304.37 g/mol
LogP0.36
Rot. Bonds3

About (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid

(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid (PubChem CID 59926752) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid
PubChem CID59926752
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=S)N1CC[C@H](O)[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O5S/c1-12(2,3)19-11(18)13-6-8(20)14-5-4-7(15)9(14)10(16)17/h7,9,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t7-,9-/m0/s1
InChIKeyIWDVZDRCYUCZAF-CBAPKCEASA-N
XLogP0.36
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
CID 59926974
tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
CID 59926953
tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
CID 20623048
methyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 143350904
(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperidine-3-carboxylic acid
CID 139554798
3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
CID 91057509
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
(2S,3S)-2-tert-butyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]pyrrolidine-1-carboxylic acid
CID 66614397
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 58088374
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid (CID 59926752) is (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=S)N1CC[C@H](O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IWDVZDRCYUCZAF-CBAPKCEASA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(2,3)19-11(18)13-6-8(20)14-5-4-7(15)9(14)10(16)17/h7,9,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid?
(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59926752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).