(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate

C14H17N3O5S2 — CID 18647676

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
SMILESNC(=O)CS[C@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O5S2/c15-12(18)8-24-13-5-11(23)6-16(13)14(19)22-7-9-1-3-10(4-2-9)17(20)21/h1-4,11,13,23H,5-8H2,(H2,15,18)/t11-,13-/m0/s1
InChIKeyPQRJRNJACGYATF-AAEUAGOBSA-N
MW371.44 g/mol
LogP1.78
Rot. Bonds6

About (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 18647676) has the molecular formula C14H17N3O5S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID18647676
Molecular FormulaC14H17N3O5S2
Molecular Weight371.44 g/mol
Exact Mass371.06
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
SMILESNC(=O)CS[C@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O5S2/c15-12(18)8-24-13-5-11(23)6-16(13)14(19)22-7-9-1-3-10(4-2-9)17(20)21/h1-4,11,13,23H,5-8H2,(H2,15,18)/t11-,13-/m0/s1
InChIKeyPQRJRNJACGYATF-AAEUAGOBSA-N
XLogP1.78
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 57119996
(4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10789972
(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369152
(4-nitrophenyl)methyl 2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369153
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
CID 19884145

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate (CID 18647676) is (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate is NC(=O)CS[C@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is PQRJRNJACGYATF-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H17N3O5S2/c15-12(18)8-24-13-5-11(23)6-16(13)14(19)22-7-9-1-3-10(4-2-9)17(20)21/h1-4,11,13,23H,5-8H2,(H2,15,18)/t11-,13-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 18647676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).