(2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid

C15H23N3O4S — CID 122050256

IUPAC(2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)O
InChIInChI=1S/C15H23N3O4S/c1-11(2)9-13(15(19)20)17-14-6-5-12(10-16-14)23(21,22)18-7-3-4-8-18/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,16,17)(H,19,20)/t13-/m0/s1
InChIKeyXSBXFZSJBADMIL-ZDUSSCGKSA-N
MW341.43 g/mol
LogP1.78
Rot. Bonds7

About (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid

(2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid (PubChem CID 122050256) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid
PubChem CID122050256
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name(2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)O
InChIInChI=1S/C15H23N3O4S/c1-11(2)9-13(15(19)20)17-14-6-5-12(10-16-14)23(21,22)18-7-3-4-8-18/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,16,17)(H,19,20)/t13-/m0/s1
InChIKeyXSBXFZSJBADMIL-ZDUSSCGKSA-N
XLogP1.78
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid
CID 122049069
N-propan-2-yl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268153
1-phenyl-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]butan-2-ol
CID 133400176
N-[(2R)-4-phenylbutan-2-yl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 2485199
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
(2S)-2-[(5-fluoro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 120964579
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
N-(3-methyl-1-phenylbutyl)-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 17401125
2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]acetamide
CID 8567255
(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122050028
N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 133287490
5-piperidin-1-ylsulfonyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-2-amine
CID 55827922

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid (CID 122050256) is (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid is CC(C)C[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid?
The InChIKey is XSBXFZSJBADMIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11(2)9-13(15(19)20)17-14-6-5-12(10-16-14)23(21,22)18-7-3-4-8-18/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,16,17)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid has a molecular weight of 341.43 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]pentanoic acid is sourced from PubChem (CID 122050256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).