(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C25H34N2O3 — CID 100666925

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C
InChIInChI=1S/C25H34N2O3/c1-6-20(5)26-25(29)22(7-2)27(16-21-13-10-11-18(3)15-21)24(28)17-30-23-14-9-8-12-19(23)4/h8-15,20,22H,6-7,16-17H2,1-5H3,(H,26,29)/t20-,22+/m1/s1
InChIKeyDSNSWNTXSDUISP-IRLDBZIGSA-N
MW410.56 g/mol
LogP4.40
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100666925) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100666925
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C
InChIInChI=1S/C25H34N2O3/c1-6-20(5)26-25(29)22(7-2)27(16-21-13-10-11-18(3)15-21)24(28)17-30-23-14-9-8-12-19(23)4/h8-15,20,22H,6-7,16-17H2,1-5H3,(H,26,29)/t20-,22+/m1/s1
InChIKeyDSNSWNTXSDUISP-IRLDBZIGSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132710435
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676363
(2S)-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550049
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132713682
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100673689
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100662870
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667025
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677108
(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652517
2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132661248
N-butan-2-yl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227739
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100675295

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100666925) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1C.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is DSNSWNTXSDUISP-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-6-20(5)26-25(29)22(7-2)27(16-21-13-10-11-18(3)15-21)24(28)17-30-23-14-9-8-12-19(23)4/h8-15,20,22H,6-7,16-17H2,1-5H3,(H,26,29)/t20-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 410.56 g/mol, XLogP of 4.40, 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-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100666925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).