(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide

C13H23N3O3S — CID 46882246

IUPAC(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O
InChIInChI=1S/C13H23N3O3S/c1-8(2)6-9(12(14)18)15-13(19)10-4-3-5-16(10)11(17)7-20/h8-10,20H,3-7H2,1-2H3,(H2,14,18)(H,15,19)/t9-,10-/m0/s1
InChIKeyDPSMDHBIAAQXQL-UWVGGRQHSA-N
MW301.41 g/mol
LogP-0.08
Rot. Bonds6

About (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 46882246) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide
PubChem CID46882246
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O
InChIInChI=1S/C13H23N3O3S/c1-8(2)6-9(12(14)18)15-13(19)10-4-3-5-16(10)11(17)7-20/h8-10,20H,3-7H2,1-2H3,(H2,14,18)(H,15,19)/t9-,10-/m0/s1
InChIKeyDPSMDHBIAAQXQL-UWVGGRQHSA-N
XLogP-0.08
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.08
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-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide (CID 46882246) is (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is DPSMDHBIAAQXQL-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-8(2)6-9(12(14)18)15-13(19)10-4-3-5-16(10)11(17)7-20/h8-10,20H,3-7H2,1-2H3,(H2,14,18)(H,15,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 301.41 g/mol, XLogP of -0.08, 6 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-4-methyl-1-oxopentan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46882246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).