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

C22H28N2O7S — CID 22865958

IUPACtert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
SMILESCCOC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H28N2O7S/c1-5-30-20(26)14-23-21(27)18(13-19(25)31-22(2,3)4)24-32(28,29)17-11-10-15-8-6-7-9-16(15)12-17/h6-12,18,24H,5,13-14H2,1-4H3,(H,23,27)/t18-/m0/s1
InChIKeyPYYVNTKHQRTPEJ-SFHVURJKSA-N
MW464.54 g/mol
LogP1.90
Rot. Bonds9

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

tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate (PubChem CID 22865958) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
PubChem CID22865958
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Nametert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
SMILESCCOC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H28N2O7S/c1-5-30-20(26)14-23-21(27)18(13-19(25)31-22(2,3)4)24-32(28,29)17-11-10-15-8-6-7-9-16(15)12-17/h6-12,18,24H,5,13-14H2,1-4H3,(H,23,27)/t18-/m0/s1
InChIKeyPYYVNTKHQRTPEJ-SFHVURJKSA-N
XLogP1.90
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
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)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate (CID 22865958) is tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate is CCOC(=O)CNC(=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)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
The InChIKey is PYYVNTKHQRTPEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-5-30-20(26)14-23-21(27)18(13-19(25)31-22(2,3)4)24-32(28,29)17-11-10-15-8-6-7-9-16(15)12-17/h6-12,18,24H,5,13-14H2,1-4H3,(H,23,27)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate has a molecular weight of 464.54 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 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)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate is sourced from PubChem (CID 22865958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).