(2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid

C15H27N3O5S — CID 175303989

IUPAC(2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)[C@H]1CCN(S(=O)(=O)[C@@H]2CCN2C)C1
InChIInChI=1S/C15H27N3O5S/c1-10(2)13(15(20)21)17(4)14(19)11-5-8-18(9-11)24(22,23)12-6-7-16(12)3/h10-13H,5-9H2,1-4H3,(H,20,21)/t11-,12+,13-/m0/s1
InChIKeyOQQFZVBVOHMNFU-XQQFMLRXSA-N
MW361.46 g/mol
LogP-0.13
Rot. Bonds6

About (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 175303989) has the molecular formula C15H27N3O5S and a molecular weight of 361.46 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID175303989
Molecular FormulaC15H27N3O5S
Molecular Weight361.46 g/mol
Exact Mass361.17
IUPAC Name(2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)[C@H]1CCN(S(=O)(=O)[C@@H]2CCN2C)C1
InChIInChI=1S/C15H27N3O5S/c1-10(2)13(15(20)21)17(4)14(19)11-5-8-18(9-11)24(22,23)12-6-7-16(12)3/h10-13H,5-9H2,1-4H3,(H,20,21)/t11-,12+,13-/m0/s1
InChIKeyOQQFZVBVOHMNFU-XQQFMLRXSA-N
XLogP-0.13
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid (CID 175303989) is (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@H]1CCN(S(=O)(=O)[C@@H]2CCN2C)C1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is OQQFZVBVOHMNFU-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H27N3O5S/c1-10(2)13(15(20)21)17(4)14(19)11-5-8-18(9-11)24(22,23)12-6-7-16(12)3/h10-13H,5-9H2,1-4H3,(H,20,21)/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 361.46 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-[(3S)-1-[(2R)-1-methylazetidin-2-yl]sulfonylpyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 175303989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).