(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C24H31BrN2O3 — CID 100513555

IUPAC(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O3/c1-4-22(24(29)26-16-18(2)3)27(15-14-19-8-6-5-7-9-19)23(28)17-30-21-12-10-20(25)11-13-21/h5-13,18,22H,4,14-17H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyWQBCZTATTGCYTB-QFIPXVFZSA-N
MW475.43 g/mol
LogP4.45
Rot. Bonds11

About (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100513555) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100513555
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O3/c1-4-22(24(29)26-16-18(2)3)27(15-14-19-8-6-5-7-9-19)23(28)17-30-21-12-10-20(25)11-13-21/h5-13,18,22H,4,14-17H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyWQBCZTATTGCYTB-QFIPXVFZSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515152
2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132731767
2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylbutanamide
CID 132723789
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513584
(2R)-2-[[2-(3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515131
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513778
(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100534513
(2R)-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100635750
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 100515257
N-(2-methylpropyl)-2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132713657
(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637813
(2R)-2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100513555) is (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is WQBCZTATTGCYTB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-4-22(24(29)26-16-18(2)3)27(15-14-19-8-6-5-7-9-19)23(28)17-30-21-12-10-20(25)11-13-21/h5-13,18,22H,4,14-17H2,1-3H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 475.43 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100513555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).