(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid

C18H26N2O5S — CID 97314683

IUPAC(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)N[C@H](C)CC(=O)O
InChIInChI=1S/C18H26N2O5S/c1-12-7-8-15(26(24,25)20-9-5-4-6-14(20)3)11-16(12)18(23)19-13(2)10-17(21)22/h7-8,11,13-14H,4-6,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-,14+/m1/s1
InChIKeyIOSCMAYOCXSUID-KGLIPLIRSA-N
MW382.48 g/mol
LogP2.15
Rot. Bonds6

About (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid

(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid (PubChem CID 97314683) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
PubChem CID97314683
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)N[C@H](C)CC(=O)O
InChIInChI=1S/C18H26N2O5S/c1-12-7-8-15(26(24,25)20-9-5-4-6-14(20)3)11-16(12)18(23)19-13(2)10-17(21)22/h7-8,11,13-14H,4-6,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-,14+/m1/s1
InChIKeyIOSCMAYOCXSUID-KGLIPLIRSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
CID 55942554
N-(2-amino-1-cyclopropylethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119616294
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
methyl 2-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55609673
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55388786
2-methyl-5-(2-methylpiperidin-1-yl)sulfonyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463183
2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 47729092
[1-oxo-1-(propylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624379
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid (CID 97314683) is (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)N[C@H](C)CC(=O)O.
What is the InChIKey of (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid?
The InChIKey is IOSCMAYOCXSUID-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-12-7-8-15(26(24,25)20-9-5-4-6-14(20)3)11-16(12)18(23)19-13(2)10-17(21)22/h7-8,11,13-14H,4-6,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-,14+/m1/s1.
What are the key properties of (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid?
(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid has a molecular weight of 382.48 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 97314683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).