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

C26H36N2O3 — CID 100732341

IUPAC(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H36N2O3/c1-7-23(25(30)27-19(2)3)28(17-20-11-9-8-10-12-20)24(29)18-31-22-15-13-21(14-16-22)26(4,5)6/h8-16,19,23H,7,17-18H2,1-6H3,(H,27,30)/t23-/m0/s1
InChIKeyRAGKAQKZEWQYDL-QHCPKHFHSA-N
MW424.59 g/mol
LogP4.69
Rot. Bonds9

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

(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100732341) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID100732341
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H36N2O3/c1-7-23(25(30)27-19(2)3)28(17-20-11-9-8-10-12-20)24(29)18-31-22-15-13-21(14-16-22)26(4,5)6/h8-16,19,23H,7,17-18H2,1-6H3,(H,27,30)/t23-/m0/s1
InChIKeyRAGKAQKZEWQYDL-QHCPKHFHSA-N
XLogP4.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649727
2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195357
(2S)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732432
(2R)-2-[benzyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100733683
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527224
(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732224
(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
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549457
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150973
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide (CID 100732341) is (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)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-propan-2-ylbutanamide?
The InChIKey is RAGKAQKZEWQYDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-7-23(25(30)27-19(2)3)28(17-20-11-9-8-10-12-20)24(29)18-31-22-15-13-21(14-16-22)26(4,5)6/h8-16,19,23H,7,17-18H2,1-6H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 424.59 g/mol, XLogP of 4.69, 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-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100732341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).