tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate

C22H27N3O4S — CID 19754771

IUPACtert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate
SMILESCSc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)29-20(27)15-25(17-10-6-5-7-11-17)19(26)14-23-21(28)24-16-9-8-12-18(13-16)30-4/h5-13H,14-15H2,1-4H3,(H2,23,24,28)
InChIKeyRUYYSTIOEIMXBX-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate

tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate (PubChem CID 19754771) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate
PubChem CID19754771
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nametert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate
SMILESCSc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)29-20(27)15-25(17-10-6-5-7-11-17)19(26)14-23-21(28)24-16-9-8-12-18(13-16)30-4/h5-13H,14-15H2,1-4H3,(H2,23,24,28)
InChIKeyRUYYSTIOEIMXBX-UHFFFAOYSA-N
XLogP3.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate?
The IUPAC name of tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate (CID 19754771) is tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate.
What is the SMILES notation for tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate?
The canonical SMILES for tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate is CSc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2ccccc2)c1.
What is the InChIKey of tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate?
The InChIKey is RUYYSTIOEIMXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-22(2,3)29-20(27)15-25(17-10-6-5-7-11-17)19(26)14-23-21(28)24-16-9-8-12-18(13-16)30-4/h5-13H,14-15H2,1-4H3,(H2,23,24,28).
What are the key properties of tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate?
tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate has a molecular weight of 429.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate is sourced from PubChem (CID 19754771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).