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

C24H32N2O3 — CID 100652517

IUPAC(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C24H32N2O3/c1-5-19(4)25-24(28)22(6-2)26(16-20-12-8-7-9-13-20)23(27)17-29-21-14-10-11-18(3)15-21/h7-15,19,22H,5-6,16-17H2,1-4H3,(H,25,28)/t19-,22+/m1/s1
InChIKeyPBDJVIRAKFSZOB-KNQAVFIVSA-N
MW396.53 g/mol
LogP4.10
Rot. Bonds10

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

(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100652517) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100652517
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C24H32N2O3/c1-5-19(4)25-24(28)22(6-2)26(16-20-12-8-7-9-13-20)23(27)17-29-21-14-10-11-18(3)15-21/h7-15,19,22H,5-6,16-17H2,1-4H3,(H,25,28)/t19-,22+/m1/s1
InChIKeyPBDJVIRAKFSZOB-KNQAVFIVSA-N
XLogP4.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100640479
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133228401
N-butan-2-yl-2-[[2-(3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132707029
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100677266
(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-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540343
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100675295
(2R)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649756
(2S)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649766
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100673689
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132707479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100652517) is (2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cccc(C)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is PBDJVIRAKFSZOB-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-19(4)25-24(28)22(6-2)26(16-20-12-8-7-9-13-20)23(27)17-29-21-14-10-11-18(3)15-21/h7-15,19,22H,5-6,16-17H2,1-4H3,(H,25,28)/t19-,22+/m1/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 396.53 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100652517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).