(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide

C23H28Cl2N2O4 — CID 100575996

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1
InChIInChI=1S/C23H28Cl2N2O4/c1-5-15(2)26-23(29)16(3)27(13-17-6-7-18(24)12-21(17)25)22(28)14-31-20-10-8-19(30-4)9-11-20/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16+/m1/s1
InChIKeySMMWNVMUVMONIB-CVEARBPZSA-N
MW467.39 g/mol
LogP4.71
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide (PubChem CID 100575996) has the molecular formula C23H28Cl2N2O4 and a molecular weight of 467.39 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
PubChem CID100575996
Molecular FormulaC23H28Cl2N2O4
Molecular Weight467.39 g/mol
Exact Mass466.14
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1
InChIInChI=1S/C23H28Cl2N2O4/c1-5-15(2)26-23(29)16(3)27(13-17-6-7-18(24)12-21(17)25)22(28)14-31-20-10-8-19(30-4)9-11-20/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16+/m1/s1
InChIKeySMMWNVMUVMONIB-CVEARBPZSA-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

Analyze (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide with MolForge

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100575930
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]butanamide
CID 100716634
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 100582051
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100583258
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100580519
N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132947101
2-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675682
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100558794
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100550069
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624435
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100580682
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132721077

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide (CID 100575996) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide?
The InChIKey is SMMWNVMUVMONIB-CVEARBPZSA-N. The full InChI is InChI=1S/C23H28Cl2N2O4/c1-5-15(2)26-23(29)16(3)27(13-17-6-7-18(24)12-21(17)25)22(28)14-31-20-10-8-19(30-4)9-11-20/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-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-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100575996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).