(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C26H35ClN2O3 — CID 100673689

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C26H35ClN2O3/c1-7-20(6)28-26(31)23(8-2)29(15-21-11-9-10-17(3)12-21)24(30)16-32-22-13-18(4)25(27)19(5)14-22/h9-14,20,23H,7-8,15-16H2,1-6H3,(H,28,31)/t20-,23+/m1/s1
InChIKeyJEODESKVMDKGHH-OFNKIYASSA-N
MW459.03 g/mol
LogP5.37
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100673689) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100673689
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C26H35ClN2O3/c1-7-20(6)28-26(31)23(8-2)29(15-21-11-9-10-17(3)12-21)24(30)16-32-22-13-18(4)25(27)19(5)14-22/h9-14,20,23H,7-8,15-16H2,1-6H3,(H,28,31)/t20-,23+/m1/s1
InChIKeyJEODESKVMDKGHH-OFNKIYASSA-N
XLogP5.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649634
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100666925
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705140
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705154
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100675295
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667025
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132713682
(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652517
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676363
(2S)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649766
(2R)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649756
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100673689) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is JEODESKVMDKGHH-OFNKIYASSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-7-20(6)28-26(31)23(8-2)29(15-21-11-9-10-17(3)12-21)24(30)16-32-22-13-18(4)25(27)19(5)14-22/h9-14,20,23H,7-8,15-16H2,1-6H3,(H,28,31)/t20-,23+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 459.03 g/mol, XLogP of 5.37, 10 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-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100673689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).