methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

C23H28ClNO4 — CID 134131350

IUPACmethyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)OC)cc1
InChIInChI=1S/C23H28ClNO4/c1-4-5-16(2)15-29-20-12-8-18(9-13-20)22(23(27)28-3)25-21(26)14-17-6-10-19(24)11-7-17/h6-13,16,22H,4-5,14-15H2,1-3H3,(H,25,26)/t16?,22-/m1/s1
InChIKeyRKESULLGEWOCGT-VXNXSFHZSA-N
MW417.93 g/mol
LogP4.73
Rot. Bonds10

About methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate

methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (PubChem CID 134131350) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
PubChem CID134131350
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Namemethyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)OC)cc1
InChIInChI=1S/C23H28ClNO4/c1-4-5-16(2)15-29-20-12-8-18(9-13-20)22(23(27)28-3)25-21(26)14-17-6-10-19(24)11-7-17/h6-13,16,22H,4-5,14-15H2,1-3H3,(H,25,26)/t16?,22-/m1/s1
InChIKeyRKESULLGEWOCGT-VXNXSFHZSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The IUPAC name of methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate (CID 134131350) is methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate.
What is the SMILES notation for methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The canonical SMILES for methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
The InChIKey is RKESULLGEWOCGT-VXNXSFHZSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-4-5-16(2)15-29-20-12-8-18(9-13-20)22(23(27)28-3)25-21(26)14-17-6-10-19(24)11-7-17/h6-13,16,22H,4-5,14-15H2,1-3H3,(H,25,26)/t16?,22-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate?
methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate has a molecular weight of 417.93 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate is sourced from PubChem (CID 134131350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).