(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C27H38N2O3 — CID 100635612

IUPAC(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H38N2O3/c1-6-18-28-26(31)24(7-2)29(19-17-21-11-9-8-10-12-21)25(30)20-32-23-15-13-22(14-16-23)27(3,4)5/h8-16,24H,6-7,17-20H2,1-5H3,(H,28,31)/t24-/m0/s1
InChIKeyOFEQZINOBWEWPQ-DEOSSOPVSA-N
MW438.61 g/mol
LogP4.74
Rot. Bonds11

About (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100635612) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100635612
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H38N2O3/c1-6-18-28-26(31)24(7-2)29(19-17-21-11-9-8-10-12-21)25(30)20-32-23-15-13-22(14-16-23)27(3,4)5/h8-16,24H,6-7,17-20H2,1-5H3,(H,28,31)/t24-/m0/s1
InChIKeyOFEQZINOBWEWPQ-DEOSSOPVSA-N
XLogP4.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637813
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635735
(2R)-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100635750
N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 132731775
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635163
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100536498
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609726
(2R)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515152
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732341
2-[[2-(4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132657492
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132660834
2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132667474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100635612) is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is OFEQZINOBWEWPQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-6-18-28-26(31)24(7-2)29(19-17-21-11-9-8-10-12-21)25(30)20-32-23-15-13-22(14-16-23)27(3,4)5/h8-16,24H,6-7,17-20H2,1-5H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 438.61 g/mol, XLogP of 4.74, 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-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100635612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).