(2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid

C10H17N3O4S — CID 18644804

IUPAC(2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESNCC[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H17N3O4S/c11-4-3-7(6-18-12-17)9(14)13-5-1-2-8(13)10(15)16/h7-8H,1-6,11H2,(H,15,16)/t7-,8+/m1/s1
InChIKeyQHFYANZVIAPDJK-SFYZADRCSA-N
MW275.33 g/mol
LogP0.44
Rot. Bonds7

About (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18644804) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18644804
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name(2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESNCC[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H17N3O4S/c11-4-3-7(6-18-12-17)9(14)13-5-1-2-8(13)10(15)16/h7-8H,1-6,11H2,(H,15,16)/t7-,8+/m1/s1
InChIKeyQHFYANZVIAPDJK-SFYZADRCSA-N
XLogP0.44
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid
CID 18644803
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 68940110
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
1-(2-propylpentanoyl)piperidine-2-carboxylic acid
CID 53215619
(2S)-1-(2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylic acid
CID 119364894
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid
CID 65228427
1-(3-aminopropanoyl)azepane-2-carboxylic acid
CID 64564266
1-[2-(aminomethyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 65227126

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid (CID 18644804) is (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid is NCC[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QHFYANZVIAPDJK-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17N3O4S/c11-4-3-7(6-18-12-17)9(14)13-5-1-2-8(13)10(15)16/h7-8H,1-6,11H2,(H,15,16)/t7-,8+/m1/s1.
What are the key properties of (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).