(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium

C21H31N3O5S — CID 44630247

IUPAC(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.C[C@@H](O)[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)[O-]
InChIInChI=1S/C16H20N2O5S.C5H11N/c1-10(19)15(16(20)21)17-24(22,23)14-9-5-6-11-12(14)7-4-8-13(11)18(2)3;1-2-4-6-5-3-1/h4-10,15,17,19H,1-3H3,(H,20,21);6H,1-5H2/t10-,15+;/m1./s1
InChIKeyBOLRKZDBAWTVSN-VSLILLSYSA-N
MW437.56 g/mol
LogP-0.58
Rot. Bonds6

About (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium

(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium (PubChem CID 44630247) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium.

Molecular Properties

Compound Name(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium
PubChem CID44630247
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.C[C@@H](O)[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)[O-]
InChIInChI=1S/C16H20N2O5S.C5H11N/c1-10(19)15(16(20)21)17-24(22,23)14-9-5-6-11-12(14)7-4-8-13(11)18(2)3;1-2-4-6-5-3-1/h4-10,15,17,19H,1-3H3,(H,20,21);6H,1-5H2/t10-,15+;/m1./s1
InChIKeyBOLRKZDBAWTVSN-VSLILLSYSA-N
XLogP-0.58
TPSA126.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium with MolForge

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Related Compounds

2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium
CID 75059472
cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 14048500
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino](114C)propanoic acid
CID 10829820
cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 133126825
cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
CID 91872634
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide
CID 54562643
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
N-[4-(1-aminoethyl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 102078919
6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyheptanamide
CID 87562715
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium?
The IUPAC name of (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium (CID 44630247) is (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium.
What is the SMILES notation for (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium?
The canonical SMILES for (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium is C1CC[NH2+]CC1.C[C@@H](O)[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)[O-].
What is the InChIKey of (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium?
The InChIKey is BOLRKZDBAWTVSN-VSLILLSYSA-N. The full InChI is InChI=1S/C16H20N2O5S.C5H11N/c1-10(19)15(16(20)21)17-24(22,23)14-9-5-6-11-12(14)7-4-8-13(11)18(2)3;1-2-4-6-5-3-1/h4-10,15,17,19H,1-3H3,(H,20,21);6H,1-5H2/t10-,15+;/m1./s1.
What are the key properties of (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium?
(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium has a molecular weight of 437.56 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium is sourced from PubChem (CID 44630247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).