(2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid

C19H28N2O5S — CID 119369656

IUPAC(2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC2)c(C)c1
InChIInChI=1S/C19H28N2O5S/c1-12(2)17(19(23)24)20-18(22)15-7-9-21(10-8-15)27(25,26)16-6-5-13(3)11-14(16)4/h5-6,11-12,15,17H,7-10H2,1-4H3,(H,20,22)(H,23,24)/t17-/m1/s1
InChIKeyPKRYXWMTPBZLCV-QGZVFWFLSA-N
MW396.51 g/mol
LogP1.93
Rot. Bonds6

About (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119369656) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119369656
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC2)c(C)c1
InChIInChI=1S/C19H28N2O5S/c1-12(2)17(19(23)24)20-18(22)15-7-9-21(10-8-15)27(25,26)16-6-5-13(3)11-14(16)4/h5-6,11-12,15,17H,7-10H2,1-4H3,(H,20,22)(H,23,24)/t17-/m1/s1
InChIKeyPKRYXWMTPBZLCV-QGZVFWFLSA-N
XLogP1.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(dicyclopropylmethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24620701
N-[1-(2,5-difluorophenyl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46591322
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(methylamino)propyl]piperidine-4-carboxamide
CID 120827983
1-(2,4-dimethylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide
CID 26239250
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423
1-(2,4-dimethylphenyl)sulfonyl-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71540714
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55501636
N-(1-aminohexan-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119665925
N-[1-(4-chlorophenyl)propyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24613397
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 133255017
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
1-(2,5-dimethylphenyl)sulfonyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 100780467

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid (CID 119369656) is (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC2)c(C)c1.
What is the InChIKey of (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is PKRYXWMTPBZLCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-12(2)17(19(23)24)20-18(22)15-7-9-21(10-8-15)27(25,26)16-6-5-13(3)11-14(16)4/h5-6,11-12,15,17H,7-10H2,1-4H3,(H,20,22)(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 396.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119369656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).