(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide

C12H21N3O3S — CID 46882245

IUPAC(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O
InChIInChI=1S/C12H21N3O3S/c1-7(2)10(11(13)17)14-12(18)8-4-3-5-15(8)9(16)6-19/h7-8,10,19H,3-6H2,1-2H3,(H2,13,17)(H,14,18)/t8-,10-/m0/s1
InChIKeyCNSCXBUHNIXEGK-WPRPVWTQSA-N
MW287.39 g/mol
LogP-0.47
Rot. Bonds5

About (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 46882245) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide
PubChem CID46882245
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O
InChIInChI=1S/C12H21N3O3S/c1-7(2)10(11(13)17)14-12(18)8-4-3-5-15(8)9(16)6-19/h7-8,10,19H,3-6H2,1-2H3,(H2,13,17)(H,14,18)/t8-,10-/m0/s1
InChIKeyCNSCXBUHNIXEGK-WPRPVWTQSA-N
XLogP-0.47
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide (CID 46882245) is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is CNSCXBUHNIXEGK-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-7(2)10(11(13)17)14-12(18)8-4-3-5-15(8)9(16)6-19/h7-8,10,19H,3-6H2,1-2H3,(H2,13,17)(H,14,18)/t8-,10-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 287.39 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46882245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).