(1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C10H19N2O3S+ — CID 57100579

IUPAC(1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@+]1(C(=O)O)C[C@@H](N)CC1C
InChIInChI=1S/C10H18N2O3S/c1-6(5-16)9(13)12(10(14)15)4-8(11)3-7(12)2/h6-8H,3-5,11H2,1-2H3,(H-,14,15,16)/p+1/t6?,7?,8-,12-/m0/s1
InChIKeyGVLXSASNCCAZET-IWGTXPBHSA-O
MW247.34 g/mol
LogP0.69
Rot. Bonds2

About (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57100579) has the molecular formula C10H19N2O3S+ and a molecular weight of 247.34 g/mol. Its IUPAC name is (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57100579
Molecular FormulaC10H19N2O3S+
Molecular Weight247.34 g/mol
Exact Mass247.11
IUPAC Name(1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@+]1(C(=O)O)C[C@@H](N)CC1C
InChIInChI=1S/C10H18N2O3S/c1-6(5-16)9(13)12(10(14)15)4-8(11)3-7(12)2/h6-8H,3-5,11H2,1-2H3,(H-,14,15,16)/p+1/t6?,7?,8-,12-/m0/s1
InChIKeyGVLXSASNCCAZET-IWGTXPBHSA-O
XLogP0.69
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57100579) is (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CC(CS)C(=O)[N@+]1(C(=O)O)C[C@@H](N)CC1C.
What is the InChIKey of (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is GVLXSASNCCAZET-IWGTXPBHSA-O. The full InChI is InChI=1S/C10H18N2O3S/c1-6(5-16)9(13)12(10(14)15)4-8(11)3-7(12)2/h6-8H,3-5,11H2,1-2H3,(H-,14,15,16)/p+1/t6?,7?,8-,12-/m0/s1.
What are the key properties of (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57100579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).