(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

C26H27ClN2O4 — CID 100700533

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1OC
InChIInChI=1S/C26H27ClN2O4/c1-28-26(31)22(16-19-9-4-3-5-10-19)29(17-20-11-8-12-21(27)15-20)25(30)18-33-24-14-7-6-13-23(24)32-2/h3-15,22H,16-18H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeySYWFUHIMVHGDJS-QFIPXVFZSA-N
MW466.97 g/mol
LogP4.11
Rot. Bonds10

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100700533) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100700533
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1OC
InChIInChI=1S/C26H27ClN2O4/c1-28-26(31)22(16-19-9-4-3-5-10-19)29(17-20-11-8-12-21(27)15-20)25(30)18-33-24-14-7-6-13-23(24)32-2/h3-15,22H,16-18H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeySYWFUHIMVHGDJS-QFIPXVFZSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616758
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100708420
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132618891
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700473
2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methylpropanamide
CID 132763129
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100700446
(2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665081
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100708556
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100706569
2-[[2-(3-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612947
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623697
N-ethyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132616203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100700533) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1OC.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is SYWFUHIMVHGDJS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-28-26(31)22(16-19-9-4-3-5-10-19)29(17-20-11-8-12-21(27)15-20)25(30)18-33-24-14-7-6-13-23(24)32-2/h3-15,22H,16-18H2,1-2H3,(H,28,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 466.97 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100700533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).