(2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide

C24H32N2O3 — CID 100732432

IUPAC(2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)C)cc1
InChIInChI=1S/C24H32N2O3/c1-5-19-12-14-21(15-13-19)29-17-23(27)26(16-20-10-8-7-9-11-20)22(6-2)24(28)25-18(3)4/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,25,28)/t22-/m0/s1
InChIKeyBRBNHWNRIIKAQJ-QFIPXVFZSA-N
MW396.53 g/mol
LogP3.96
Rot. Bonds10

About (2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100732432) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID100732432
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)C)cc1
InChIInChI=1S/C24H32N2O3/c1-5-19-12-14-21(15-13-19)29-17-23(27)26(16-20-10-8-7-9-11-20)22(6-2)24(28)25-18(3)4/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,25,28)/t22-/m0/s1
InChIKeyBRBNHWNRIIKAQJ-QFIPXVFZSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100733683
(2R)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100645348
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732341
(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732243
(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
2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151136
(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)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649727
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100677266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide (CID 100732432) is (2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide is CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is BRBNHWNRIIKAQJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-19-12-14-21(15-13-19)29-17-23(27)26(16-20-10-8-7-9-11-20)22(6-2)24(28)25-18(3)4/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
(2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 396.53 g/mol, XLogP of 3.96, 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-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100732432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).