(3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide

C12H23N3O4S — CID 175719227

IUPAC(3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCC(C)C(C(N)=O)N(C)C(=O)[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H23N3O4S/c1-8(2)10(11(13)16)14(3)12(17)9-5-6-15(7-9)20(4,18)19/h8-10H,5-7H2,1-4H3,(H2,13,16)/t9-,10?/m0/s1
InChIKeyIGIYNSYGHFGFEQ-RGURZIINSA-N
MW305.40 g/mol
LogP-0.76
Rot. Bonds5

About (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide

(3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 175719227) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID175719227
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCC(C)C(C(N)=O)N(C)C(=O)[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H23N3O4S/c1-8(2)10(11(13)16)14(3)12(17)9-5-6-15(7-9)20(4,18)19/h8-10H,5-7H2,1-4H3,(H2,13,16)/t9-,10?/m0/s1
InChIKeyIGIYNSYGHFGFEQ-RGURZIINSA-N
XLogP-0.76
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide (CID 175719227) is (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide is CC(C)C(C(N)=O)N(C)C(=O)[C@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is IGIYNSYGHFGFEQ-RGURZIINSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-8(2)10(11(13)16)14(3)12(17)9-5-6-15(7-9)20(4,18)19/h8-10H,5-7H2,1-4H3,(H2,13,16)/t9-,10?/m0/s1.
What are the key properties of (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide?
(3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 305.40 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 175719227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).