(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C17H20N2O7S — CID 11773841

IUPAC(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CSC(=O)c1ccc(CO[N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H20N2O7S/c1-11(15(20)18-8-2-3-14(18)16(21)22)10-27-17(23)13-6-4-12(5-7-13)9-26-19(24)25/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,22)/t11-,14+/m1/s1
InChIKeyKGEAYWFDPAYOND-RISCZKNCSA-N
MW396.42 g/mol
LogP1.98
Rot. Bonds8

About (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11773841) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11773841
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CSC(=O)c1ccc(CO[N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H20N2O7S/c1-11(15(20)18-8-2-3-14(18)16(21)22)10-27-17(23)13-6-4-12(5-7-13)9-26-19(24)25/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,22)/t11-,14+/m1/s1
InChIKeyKGEAYWFDPAYOND-RISCZKNCSA-N
XLogP1.98
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757
(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 58787707
(2S)-1-[(2S,5S)-5-amino-2-methyl-7-[4-(nitrooxymethyl)phenyl]-4,7-dioxo-3-sulfanylheptanoyl]pyrrolidine-2-carboxylic acid
CID 87855644
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787703
1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88695614
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787741
5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 58787723
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 86595502

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 11773841) is (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CSC(=O)c1ccc(CO[N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KGEAYWFDPAYOND-RISCZKNCSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-11(15(20)18-8-2-3-14(18)16(21)22)10-27-17(23)13-6-4-12(5-7-13)9-26-19(24)25/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,22)/t11-,14+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11773841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).