3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid

C18H27N3O5S — CID 72838999

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1
InChIInChI=1S/C18H27N3O5S/c1-12-4-6-14(27(19,25)26)10-15(12)18(24)21-9-8-16(20(2)3)13(11-21)5-7-17(22)23/h4,6,10,13,16H,5,7-9,11H2,1-3H3,(H,22,23)(H2,19,25,26)/t13-,16+/m1/s1
InChIKeyYKJLGYUURFJBOG-CJNGLKHVSA-N
MW397.50 g/mol
LogP0.90
Rot. Bonds6

About 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid (PubChem CID 72838999) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
PubChem CID72838999
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1
InChIInChI=1S/C18H27N3O5S/c1-12-4-6-14(27(19,25)26)10-15(12)18(24)21-9-8-16(20(2)3)13(11-21)5-7-17(22)23/h4,6,10,13,16H,5,7-9,11H2,1-3H3,(H,22,23)(H2,19,25,26)/t13-,16+/m1/s1
InChIKeyYKJLGYUURFJBOG-CJNGLKHVSA-N
XLogP0.90
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72895478
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 72845367
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133111817
4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 124606077
3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylbenzoic acid
CID 72860290
3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133117449
4-methyl-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzenesulfonamide
CID 118786383
3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72930853
3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133129195
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 62918281

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid (CID 72838999) is 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid is Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid?
The InChIKey is YKJLGYUURFJBOG-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-12-4-6-14(27(19,25)26)10-15(12)18(24)21-9-8-16(20(2)3)13(11-21)5-7-17(22)23/h4,6,10,13,16H,5,7-9,11H2,1-3H3,(H,22,23)(H2,19,25,26)/t13-,16+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid has a molecular weight of 397.50 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72838999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).