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

C24H32N2O3 — CID 100540343

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C24H32N2O3/c1-6-19(4)25-24(28)20(5)26(15-21-11-7-9-17(2)13-21)23(27)16-29-22-12-8-10-18(3)14-22/h7-14,19-20H,6,15-16H2,1-5H3,(H,25,28)/t19-,20+/m1/s1
InChIKeyUNCGOYYSKRKBHJ-UXHICEINSA-N
MW396.53 g/mol
LogP4.01
Rot. Bonds9

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 100540343) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID100540343
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C24H32N2O3/c1-6-19(4)25-24(28)20(5)26(15-21-11-7-9-17(2)13-21)23(27)16-29-22-12-8-10-18(3)14-22/h7-14,19-20H,6,15-16H2,1-5H3,(H,25,28)/t19-,20+/m1/s1
InChIKeyUNCGOYYSKRKBHJ-UXHICEINSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132707034
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100537861
N-butan-2-yl-2-[[2-(4-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132705495
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100605415
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100531719
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100639150
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100659798
(2R)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100647121
(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-propan-2-ylpropanamide
CID 100655404
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 100557876
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 132708514
(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652517

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 100540343) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cccc(C)c1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is UNCGOYYSKRKBHJ-UXHICEINSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-6-19(4)25-24(28)20(5)26(15-21-11-7-9-17(2)13-21)23(27)16-29-22-12-8-10-18(3)14-22/h7-14,19-20H,6,15-16H2,1-5H3,(H,25,28)/t19-,20+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 396.53 g/mol, XLogP of 4.01, 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-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100540343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).