3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride

C15H26ClN3O7S — CID 87856238

IUPAC3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCC(CS)C(=O)N1CCC[C@@]1(C(=O)OCCCO[N+](=O)[O-])C(=O)[C@H](C)N.Cl
InChIInChI=1S/C15H25N3O7S.ClH/c1-10(9-26)13(20)17-6-3-5-15(17,12(19)11(2)16)14(21)24-7-4-8-25-18(22)23;/h10-11,26H,3-9,16H2,1-2H3;1H/t10?,11-,15-;/m0./s1
InChIKeyCBKXNFJAZQJKRJ-BMKXMKBASA-N
MW427.91 g/mol
LogP0.39
Rot. Bonds10

About 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride

3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 87856238) has the molecular formula C15H26ClN3O7S and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID87856238
Molecular FormulaC15H26ClN3O7S
Molecular Weight427.91 g/mol
Exact Mass427.12
IUPAC Name3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCC(CS)C(=O)N1CCC[C@@]1(C(=O)OCCCO[N+](=O)[O-])C(=O)[C@H](C)N.Cl
InChIInChI=1S/C15H25N3O7S.ClH/c1-10(9-26)13(20)17-6-3-5-15(17,12(19)11(2)16)14(21)24-7-4-8-25-18(22)23;/h10-11,26H,3-9,16H2,1-2H3;1H/t10?,11-,15-;/m0./s1
InChIKeyCBKXNFJAZQJKRJ-BMKXMKBASA-N
XLogP0.39
TPSA142.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

(2S)-2-(2-aminoacetyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87856019
tributyl pyrrolidine-1,2,2-tricarboxylate
CID 141414902
methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate
CID 158396182
2-(2-amino-3-carboxypropanoyl)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 67312423
bis(3-nitrooxypropyl) (E)-but-2-enedioate
CID 150060929
3-nitrooxypropyl heptanoate
CID 143381439
2-(2-aminopropanoyl)-1-[(2R)-1-ethoxy-3-octylsulfanyl-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 70446644
1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70314994
methyl (2R)-1-[(2S)-2-aminopropanoyl]-2-cyclohexylpyrrolidine-2-carboxylate
CID 54546442
4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787726
methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate
CID 91978262
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337

Frequently Asked Questions

What is the IUPAC name of 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride (CID 87856238) is 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride is CC(CS)C(=O)N1CCC[C@@]1(C(=O)OCCCO[N+](=O)[O-])C(=O)[C@H](C)N.Cl.
What is the InChIKey of 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is CBKXNFJAZQJKRJ-BMKXMKBASA-N. The full InChI is InChI=1S/C15H25N3O7S.ClH/c1-10(9-26)13(20)17-6-3-5-15(17,12(19)11(2)16)14(21)24-7-4-8-25-18(22)23;/h10-11,26H,3-9,16H2,1-2H3;1H/t10?,11-,15-;/m0./s1.
What are the key properties of 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride?
3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 427.91 g/mol, XLogP of 0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrooxypropyl (2S)-2-[(2S)-2-aminopropanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 87856238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).