(2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C26H36N2O4 — CID 100502431

IUPAC(2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C26H36N2O4/c1-7-23(26(30)27-15-18(2)3)28(16-21-9-8-10-22(14-21)31-6)25(29)17-32-24-12-11-19(4)13-20(24)5/h8-14,18,23H,7,15-17H2,1-6H3,(H,27,30)/t23-/m0/s1
InChIKeyNVGBKACLZLFRLK-QHCPKHFHSA-N
MW440.58 g/mol
LogP4.27
Rot. Bonds11

About (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100502431) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID100502431
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C26H36N2O4/c1-7-23(26(30)27-15-18(2)3)28(16-21-9-8-10-22(14-21)31-6)25(29)17-32-24-12-11-19(4)13-20(24)5/h8-14,18,23H,7,15-17H2,1-6H3,(H,27,30)/t23-/m0/s1
InChIKeyNVGBKACLZLFRLK-QHCPKHFHSA-N
XLogP4.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100502264
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730775
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500831
2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132714114
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501035
(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100501439
(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100502360
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500718
2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132710381
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132710435
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]butanamide
CID 132660873
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132710477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 100502431) is (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1C.
What is the InChIKey of (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is NVGBKACLZLFRLK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-7-23(26(30)27-15-18(2)3)28(16-21-9-8-10-22(14-21)31-6)25(29)17-32-24-12-11-19(4)13-20(24)5/h8-14,18,23H,7,15-17H2,1-6H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 440.58 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100502431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).