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

C26H36N2O3 — CID 100530092

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C26H36N2O3/c1-8-20(5)27-26(30)22(7)28(15-23-12-10-9-11-18(23)3)25(29)16-31-24-14-17(2)13-19(4)21(24)6/h9-14,20,22H,8,15-16H2,1-7H3,(H,27,30)/t20-,22+/m1/s1
InChIKeyURIQIKGQBFDOAG-IRLDBZIGSA-N
MW424.59 g/mol
LogP4.63
Rot. Bonds9

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

(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide (PubChem CID 100530092) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
PubChem CID100530092
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C26H36N2O3/c1-8-20(5)27-26(30)22(7)28(15-23-12-10-9-11-18(23)3)25(29)16-31-24-14-17(2)13-19(4)21(24)6/h9-14,20,22H,8,15-16H2,1-7H3,(H,27,30)/t20-,22+/m1/s1
InChIKeyURIQIKGQBFDOAG-IRLDBZIGSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132663822
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 100663065
N-butan-2-yl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132707007
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100529981
N-butan-2-yl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132707003
N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132715392
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100619982
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132714166
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100606684
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100531719
2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132709845
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100662870

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide (CID 100530092) is (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide?
The InChIKey is URIQIKGQBFDOAG-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-8-20(5)27-26(30)22(7)28(15-23-12-10-9-11-18(23)3)25(29)16-31-24-14-17(2)13-19(4)21(24)6/h9-14,20,22H,8,15-16H2,1-7H3,(H,27,30)/t20-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide has a molecular weight of 424.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100530092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).