tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate

C23H30N2O7S — CID 10005290

IUPACtert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
SMILESCCOC(=O)CN(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H30N2O7S/c1-6-31-21(27)15-25(5)22(28)19(14-20(26)32-23(2,3)4)24-33(29,30)18-12-11-16-9-7-8-10-17(16)13-18/h7-13,19,24H,6,14-15H2,1-5H3/t19-/m0/s1
InChIKeyBRPUNDGADGRHTL-IBGZPJMESA-N
MW478.57 g/mol
LogP2.24
Rot. Bonds9

About tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate

tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate (PubChem CID 10005290) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
PubChem CID10005290
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Nametert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
SMILESCCOC(=O)CN(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H30N2O7S/c1-6-31-21(27)15-25(5)22(28)19(14-20(26)32-23(2,3)4)24-33(29,30)18-12-11-16-9-7-8-10-17(16)13-18/h7-13,19,24H,6,14-15H2,1-5H3/t19-/m0/s1
InChIKeyBRPUNDGADGRHTL-IBGZPJMESA-N
XLogP2.24
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate (CID 10005290) is tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate is CCOC(=O)CN(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
The InChIKey is BRPUNDGADGRHTL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-6-31-21(27)15-25(5)22(28)19(14-20(26)32-23(2,3)4)24-33(29,30)18-12-11-16-9-7-8-10-17(16)13-18/h7-13,19,24H,6,14-15H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate has a molecular weight of 478.57 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate is sourced from PubChem (CID 10005290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).