(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid

C20H25N3O9S — CID 58787707

IUPAC(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)Oc1cccc(CO[N+](=O)[O-])c1)C(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H25N3O9S/c1-12(17(24)22-8-4-7-16(22)18(25)26)11-33-19(27)13(2)21-20(28)32-15-6-3-5-14(9-15)10-31-23(29)30/h3,5-6,9,12-13,16H,4,7-8,10-11H2,1-2H3,(H,21,28)(H,25,26)/t12-,13?,16+/m1/s1
InChIKeyVMIZXSRWGPGSAV-LRRQEPCHSA-N
MW483.50 g/mol
LogP1.84
Rot. Bonds10

About (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58787707) has the molecular formula C20H25N3O9S and a molecular weight of 483.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID58787707
Molecular FormulaC20H25N3O9S
Molecular Weight483.50 g/mol
Exact Mass483.13
IUPAC Name(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)Oc1cccc(CO[N+](=O)[O-])c1)C(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H25N3O9S/c1-12(17(24)22-8-4-7-16(22)18(25)26)11-33-19(27)13(2)21-20(28)32-15-6-3-5-14(9-15)10-31-23(29)30/h3,5-6,9,12-13,16H,4,7-8,10-11H2,1-2H3,(H,21,28)(H,25,26)/t12-,13?,16+/m1/s1
InChIKeyVMIZXSRWGPGSAV-LRRQEPCHSA-N
XLogP1.84
TPSA165.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787703
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787741
(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11773841
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757
5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 58787723
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
1-O-tert-butyl 2-O-[3-(nitrooxymethyl)phenyl] pyrrolidine-1,2-dicarboxylate
CID 59287490
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2R)-1-[2-[(3-methoxyphenyl)methoxy]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371716
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
(2S)-1-[(2S)-2-[(2-benzylsulfanyl-1-carboxyethyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67852362
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 58787707) is (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)Oc1cccc(CO[N+](=O)[O-])c1)C(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VMIZXSRWGPGSAV-LRRQEPCHSA-N. The full InChI is InChI=1S/C20H25N3O9S/c1-12(17(24)22-8-4-7-16(22)18(25)26)11-33-19(27)13(2)21-20(28)32-15-6-3-5-14(9-15)10-31-23(29)30/h3,5-6,9,12-13,16H,4,7-8,10-11H2,1-2H3,(H,21,28)(H,25,26)/t12-,13?,16+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 483.50 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58787707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).