[(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate

C22H26N2O4 — CID 90680258

IUPAC[(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate
SMILESCC(=O)NCCN(C(C)=O)[C@@H](c1ccccc1)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-16(25)23-14-15-24(17(2)26)21(19-10-6-4-7-11-19)22(28-18(3)27)20-12-8-5-9-13-20/h4-13,21-22H,14-15H2,1-3H3,(H,23,25)/t21-,22-/m0/s1
InChIKeyKHAAQEOHNGZBOE-VXKWHMMOSA-N
MW382.46 g/mol
LogP3.02
Rot. Bonds8

About [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate

[(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate (PubChem CID 90680258) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate
PubChem CID90680258
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate
SMILESCC(=O)NCCN(C(C)=O)[C@@H](c1ccccc1)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-16(25)23-14-15-24(17(2)26)21(19-10-6-4-7-11-19)22(28-18(3)27)20-12-8-5-9-13-20/h4-13,21-22H,14-15H2,1-3H3,(H,23,25)/t21-,22-/m0/s1
InChIKeyKHAAQEOHNGZBOE-VXKWHMMOSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate?
The IUPAC name of [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate (CID 90680258) is [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate?
The canonical SMILES for [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate is CC(=O)NCCN(C(C)=O)[C@@H](c1ccccc1)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate?
The InChIKey is KHAAQEOHNGZBOE-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16(25)23-14-15-24(17(2)26)21(19-10-6-4-7-11-19)22(28-18(3)27)20-12-8-5-9-13-20/h4-13,21-22H,14-15H2,1-3H3,(H,23,25)/t21-,22-/m0/s1.
What are the key properties of [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate?
[(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate has a molecular weight of 382.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-acetamidoethyl(acetyl)amino]-1,2-diphenylethyl] acetate is sourced from PubChem (CID 90680258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).