(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

C27H38N2O3 — CID 100649727

IUPAC(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H38N2O3/c1-7-20(3)28-26(31)24(8-2)29(18-21-12-10-9-11-13-21)25(30)19-32-23-16-14-22(15-17-23)27(4,5)6/h9-17,20,24H,7-8,18-19H2,1-6H3,(H,28,31)/t20-,24-/m0/s1
InChIKeyHJAZYLXONVJRML-RDPSFJRHSA-N
MW438.61 g/mol
LogP5.09
Rot. Bonds10

About (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100649727) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100649727
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H38N2O3/c1-7-20(3)28-26(31)24(8-2)29(18-21-12-10-9-11-13-21)25(30)19-32-23-16-14-22(15-17-23)27(4,5)6/h9-17,20,24H,7-8,18-19H2,1-6H3,(H,28,31)/t20-,24-/m0/s1
InChIKeyHJAZYLXONVJRML-RDPSFJRHSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732341
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100640479
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132707479
(2R)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100640525
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132705479
(2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651595
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100662691
N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227652
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100677266
(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649352
2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100649727) is (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is HJAZYLXONVJRML-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-7-20(3)28-26(31)24(8-2)29(18-21-12-10-9-11-13-21)25(30)19-32-23-16-14-22(15-17-23)27(4,5)6/h9-17,20,24H,7-8,18-19H2,1-6H3,(H,28,31)/t20-,24-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 438.61 g/mol, XLogP of 5.09, 10 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-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100649727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).