(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid

C18H26N2O5S — CID 119369114

IUPAC(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N[C@@H](C(=O)O)C(C)C)C2)cc1
InChIInChI=1S/C18H26N2O5S/c1-12(2)16(18(22)23)19-17(21)14-5-4-10-20(11-14)26(24,25)15-8-6-13(3)7-9-15/h6-9,12,14,16H,4-5,10-11H2,1-3H3,(H,19,21)(H,22,23)/t14?,16-/m1/s1
InChIKeyKIJBZXXFQSPGHZ-BZSJEYESSA-N
MW382.48 g/mol
LogP1.62
Rot. Bonds6

About (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid

(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid (PubChem CID 119369114) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
PubChem CID119369114
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N[C@@H](C(=O)O)C(C)C)C2)cc1
InChIInChI=1S/C18H26N2O5S/c1-12(2)16(18(22)23)19-17(21)14-5-4-10-20(11-14)26(24,25)15-8-6-13(3)7-9-15/h6-9,12,14,16H,4-5,10-11H2,1-3H3,(H,19,21)(H,22,23)/t14?,16-/m1/s1
InChIKeyKIJBZXXFQSPGHZ-BZSJEYESSA-N
XLogP1.62
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
CID 3752598
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 27679269
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 8729712
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071806
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
(3R)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666449
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid (CID 119369114) is (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N[C@@H](C(=O)O)C(C)C)C2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid?
The InChIKey is KIJBZXXFQSPGHZ-BZSJEYESSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-12(2)16(18(22)23)19-17(21)14-5-4-10-20(11-14)26(24,25)15-8-6-13(3)7-9-15/h6-9,12,14,16H,4-5,10-11H2,1-3H3,(H,19,21)(H,22,23)/t14?,16-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid?
(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119369114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).