tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate

C20H29N3O4S — CID 67601202

IUPACtert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCC(N)C(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)27-19(24)16(21)12-13-22-28(25,26)18-11-7-8-14-15(18)9-6-10-17(14)23(4)5/h6-11,16,22H,12-13,21H2,1-5H3
InChIKeyRGSXNXVIBNPDCK-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.24
Rot. Bonds7

About tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate

tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate (PubChem CID 67601202) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
PubChem CID67601202
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nametert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCC(N)C(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)27-19(24)16(21)12-13-22-28(25,26)18-11-7-8-14-15(18)9-6-10-17(14)23(4)5/h6-11,16,22H,12-13,21H2,1-5H3
InChIKeyRGSXNXVIBNPDCK-UHFFFAOYSA-N
XLogP2.24
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate?
The IUPAC name of tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate (CID 67601202) is tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate is CN(C)c1cccc2c(S(=O)(=O)NCCC(N)C(=O)OC(C)(C)C)cccc12.
What is the InChIKey of tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate?
The InChIKey is RGSXNXVIBNPDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-20(2,3)27-19(24)16(21)12-13-22-28(25,26)18-11-7-8-14-15(18)9-6-10-17(14)23(4)5/h6-11,16,22H,12-13,21H2,1-5H3.
What are the key properties of tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate?
tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate has a molecular weight of 407.54 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate is sourced from PubChem (CID 67601202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).