(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide

C25H33ClN2O3 — CID 100635911

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O3/c1-6-19(4)27-25(30)20(5)28(13-12-21-10-8-7-9-11-21)23(29)16-31-22-14-17(2)24(26)18(3)15-22/h7-11,14-15,19-20H,6,12-13,16H2,1-5H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyJCHPQXLJWBPHQF-PMACEKPBSA-N
MW445.00 g/mol
LogP4.71
Rot. Bonds10

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 100635911) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID100635911
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O3/c1-6-19(4)27-25(30)20(5)28(13-12-21-10-8-7-9-11-21)23(29)16-31-22-14-17(2)24(26)18(3)15-22/h7-11,14-15,19-20H,6,12-13,16H2,1-5H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyJCHPQXLJWBPHQF-PMACEKPBSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132715391
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100521089
(2S)-N-[(2S)-butan-2-yl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]propanamide
CID 100625010
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132665263
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100625126
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100639150
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100625235
N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132715392
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132665272
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649634
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513778
2-[[2-(3,4-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132660393

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide (CID 100635911) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is JCHPQXLJWBPHQF-PMACEKPBSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-6-19(4)27-25(30)20(5)28(13-12-21-10-8-7-9-11-21)23(29)16-31-22-14-17(2)24(26)18(3)15-22/h7-11,14-15,19-20H,6,12-13,16H2,1-5H3,(H,27,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 445.00 g/mol, XLogP of 4.71, 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-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100635911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).