(2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid

C12H22N3O5S+ — CID 57055747

IUPAC(2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)C[N+]1(C(=O)O)C(=O)[C@H](CCCN)CSN=O
InChIInChI=1S/C12H21N3O5S/c1-8-5-10(16)6-15(8,12(18)19)11(17)9(3-2-4-13)7-21-14-20/h8-10,16H,2-7,13H2,1H3/p+1/t8-,9-,10?,15?/m1/s1
InChIKeyNAVDOORONRUOHP-HPNDQORBSA-O
MW320.39 g/mol
LogP0.93
Rot. Bonds7

About (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57055747) has the molecular formula C12H22N3O5S+ and a molecular weight of 320.39 g/mol. Its IUPAC name is (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57055747
Molecular FormulaC12H22N3O5S+
Molecular Weight320.39 g/mol
Exact Mass320.13
IUPAC Name(2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)C[N+]1(C(=O)O)C(=O)[C@H](CCCN)CSN=O
InChIInChI=1S/C12H21N3O5S/c1-8-5-10(16)6-15(8,12(18)19)11(17)9(3-2-4-13)7-21-14-20/h8-10,16H,2-7,13H2,1H3/p+1/t8-,9-,10?,15?/m1/s1
InChIKeyNAVDOORONRUOHP-HPNDQORBSA-O
XLogP0.93
TPSA130.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid
CID 57142159
(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 87640838
(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57132632
(2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 18644804
(2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57260060
(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57322446
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483
6-amino-3-(2-aminoethyl)hexan-2-one
CID 22709233
(2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57172839
5-amino-N-cyclopentyl-2-ethylpentanamide
CID 112515263
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
CID 546923
5-amino-N-cycloheptyl-2-ethylpentanamide
CID 112515741

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57055747) is (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CC(O)C[N+]1(C(=O)O)C(=O)[C@H](CCCN)CSN=O.
What is the InChIKey of (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is NAVDOORONRUOHP-HPNDQORBSA-O. The full InChI is InChI=1S/C12H21N3O5S/c1-8-5-10(16)6-15(8,12(18)19)11(17)9(3-2-4-13)7-21-14-20/h8-10,16H,2-7,13H2,1H3/p+1/t8-,9-,10?,15?/m1/s1.
What are the key properties of (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57055747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).