(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide

C23H28Cl2N2O3 — CID 100625235

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O3/c1-4-16(2)26-23(29)17(3)27(13-12-18-8-6-5-7-9-18)22(28)15-30-21-11-10-19(24)14-20(21)25/h5-11,14,16-17H,4,12-13,15H2,1-3H3,(H,26,29)/t16-,17-/m0/s1
InChIKeyJUMNBKKCXYUYAN-IRXDYDNUSA-N
MW451.39 g/mol
LogP4.75
Rot. Bonds10

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 100625235) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID100625235
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O3/c1-4-16(2)26-23(29)17(3)27(13-12-18-8-6-5-7-9-18)22(28)15-30-21-11-10-19(24)14-20(21)25/h5-11,14,16-17H,4,12-13,15H2,1-3H3,(H,26,29)/t16-,17-/m0/s1
InChIKeyJUMNBKKCXYUYAN-IRXDYDNUSA-N
XLogP4.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100625126
N-tert-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132717313
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100635911
N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132715391
(2S)-N-[(2S)-butan-2-yl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]propanamide
CID 100625010
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100626355
N-butan-2-yl-2-[[2-(3-chlorophenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 132705652
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133221149
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100633236
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100639150
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132675380
N-butan-2-yl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234170

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide (CID 100625235) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is JUMNBKKCXYUYAN-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-4-16(2)26-23(29)17(3)27(13-12-18-8-6-5-7-9-18)22(28)15-30-21-11-10-19(24)14-20(21)25/h5-11,14,16-17H,4,12-13,15H2,1-3H3,(H,26,29)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 451.39 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100625235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).