cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid

C23H35N3O4S — CID 133126825

IUPACcyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.NC1CCCCC1
InChIInChI=1S/C17H22N2O4S.C6H13N/c1-11(2)16(17(20)21)18-24(22,23)15-10-6-7-12-13(15)8-5-9-14(12)19(3)4;7-6-4-2-1-3-5-6/h5-11,16,18H,1-4H3,(H,20,21);6H,1-5,7H2/t16-;/m1./s1
InChIKeyXAAKQPYBZYQKNA-PKLMIRHRSA-N
MW449.62 g/mol
LogP3.57
Rot. Bonds6

About cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid

cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 133126825) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Namecyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID133126825
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Namecyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.NC1CCCCC1
InChIInChI=1S/C17H22N2O4S.C6H13N/c1-11(2)16(17(20)21)18-24(22,23)15-10-6-7-12-13(15)8-5-9-14(12)19(3)4;7-6-4-2-1-3-5-6/h5-11,16,18H,1-4H3,(H,20,21);6H,1-5,7H2/t16-;/m1./s1
InChIKeyXAAKQPYBZYQKNA-PKLMIRHRSA-N
XLogP3.57
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid
CID 71308737
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
(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium
CID 44630247
cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
CID 91872634
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium
CID 75059472
(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
4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 53496159
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide
CID 10006490
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 133126825) is cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is XAAKQPYBZYQKNA-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H22N2O4S.C6H13N/c1-11(2)16(17(20)21)18-24(22,23)15-10-6-7-12-13(15)8-5-9-14(12)19(3)4;7-6-4-2-1-3-5-6/h5-11,16,18H,1-4H3,(H,20,21);6H,1-5,7H2/t16-;/m1./s1.
What are the key properties of cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid?
cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 449.62 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 133126825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).