(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide

C23H28Cl2N2O4 — CID 100591369

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC
InChIInChI=1S/C23H28Cl2N2O4/c1-5-15(2)26-23(29)16(3)27(13-17-18(24)9-8-10-19(17)25)22(28)14-31-21-12-7-6-11-20(21)30-4/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyXIVCZJUPBZHQOM-HOTGVXAUSA-N
MW467.39 g/mol
LogP4.71
Rot. Bonds10

About (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide (PubChem CID 100591369) has the molecular formula C23H28Cl2N2O4 and a molecular weight of 467.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
PubChem CID100591369
Molecular FormulaC23H28Cl2N2O4
Molecular Weight467.39 g/mol
Exact Mass466.14
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC
InChIInChI=1S/C23H28Cl2N2O4/c1-5-15(2)26-23(29)16(3)27(13-17-18(24)9-8-10-19(17)25)22(28)14-31-21-12-7-6-11-20(21)30-4/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyXIVCZJUPBZHQOM-HOTGVXAUSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132722735
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide
CID 100596563
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100558855
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 132712223
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100584145
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]propanamide
CID 100599183
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100501573
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
CID 100596896
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100598935
2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132671264
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
CID 100555874
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 132708513

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide (CID 100591369) is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide?
The InChIKey is XIVCZJUPBZHQOM-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H28Cl2N2O4/c1-5-15(2)26-23(29)16(3)27(13-17-18(24)9-8-10-19(17)25)22(28)14-31-21-12-7-6-11-20(21)30-4/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide has a molecular weight of 467.39 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100591369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).