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

C24H31BrN2O3 — CID 100520783

IUPAC(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-10-8-7-9-11-20)22(28)15-30-21-12-16(2)23(25)17(3)13-21/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyGHAYNHYIHSIYMV-OALUTQOASA-N
MW475.43 g/mol
LogP4.78
Rot. Bonds9

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

(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100520783) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100520783
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-10-8-7-9-11-20)22(28)15-30-21-12-16(2)23(25)17(3)13-21/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyGHAYNHYIHSIYMV-OALUTQOASA-N
XLogP4.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100521089
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564040
2-[benzyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 132701864
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100596303
2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 133258461
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226627
(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100515665
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226645
2-[benzyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 132704763
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649634
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714303
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100520783) is (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is GHAYNHYIHSIYMV-OALUTQOASA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-10-8-7-9-11-20)22(28)15-30-21-12-16(2)23(25)17(3)13-21/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 475.43 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100520783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).