(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide

C26H36N2O4 — CID 100606684

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C26H36N2O4/c1-8-19(4)27-26(30)21(6)28(15-22-10-9-11-23(14-22)31-7)25(29)16-32-24-13-17(2)12-18(3)20(24)5/h9-14,19,21H,8,15-16H2,1-7H3,(H,27,30)/t19-,21+/m1/s1
InChIKeyGGRQRJZGSGSFOF-CTNGQTDRSA-N
MW440.58 g/mol
LogP4.33
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide (PubChem CID 100606684) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
PubChem CID100606684
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C26H36N2O4/c1-8-19(4)27-26(30)21(6)28(15-22-10-9-11-23(14-22)31-7)25(29)16-32-24-13-17(2)12-18(3)20(24)5/h9-14,19,21H,8,15-16H2,1-7H3,(H,27,30)/t19-,21+/m1/s1
InChIKeyGGRQRJZGSGSFOF-CTNGQTDRSA-N
XLogP4.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132714166
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100608745
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100619982
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100605415
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132714222
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132613159
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100599959
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100530092
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132713682
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132728784
(2R)-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549575
N-butan-2-yl-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132710427

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide (CID 100606684) is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide?
The InChIKey is GGRQRJZGSGSFOF-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-8-19(4)27-26(30)21(6)28(15-22-10-9-11-23(14-22)31-7)25(29)16-32-24-13-17(2)12-18(3)20(24)5/h9-14,19,21H,8,15-16H2,1-7H3,(H,27,30)/t19-,21+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide has a molecular weight of 440.58 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100606684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).