tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C20H30N2O5S — CID 155138068

IUPACtert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(O)O
InChIInChI=1S/C20H30N2O5S/c1-20(2,3)27-19(26)21-15(13-28-12-14-8-5-4-6-9-14)17(23)22-11-7-10-16(22)18(24)25/h4-6,8-9,15-16,18,24-25H,7,10-13H2,1-3H3,(H,21,26)/t15-,16-/m0/s1
InChIKeyFALFZZLTGZVJRT-HOTGVXAUSA-N
MW410.54 g/mol
LogP2.11
Rot. Bonds7

About tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 155138068) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID155138068
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Nametert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(O)O
InChIInChI=1S/C20H30N2O5S/c1-20(2,3)27-19(26)21-15(13-28-12-14-8-5-4-6-9-14)17(23)22-11-7-10-16(22)18(24)25/h4-6,8-9,15-16,18,24-25H,7,10-13H2,1-3H3,(H,21,26)/t15-,16-/m0/s1
InChIKeyFALFZZLTGZVJRT-HOTGVXAUSA-N
XLogP2.11
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 164771638
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139613457
tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57090269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 155138068) is tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(O)O.
What is the InChIKey of tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is FALFZZLTGZVJRT-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-20(2,3)27-19(26)21-15(13-28-12-14-8-5-4-6-9-14)17(23)22-11-7-10-16(22)18(24)25/h4-6,8-9,15-16,18,24-25H,7,10-13H2,1-3H3,(H,21,26)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 410.54 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155138068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).