(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide

C26H36N2O4 — CID 100606630

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C26H36N2O4/c1-7-19(4)27-26(30)20(5)28(16-21-9-8-10-24(15-21)31-6)25(29)17-32-23-13-11-22(12-14-23)18(2)3/h8-15,18-20H,7,16-17H2,1-6H3,(H,27,30)/t19-,20+/m0/s1
InChIKeyBYTXPKQPNPYFHL-VQTJNVASSA-N
MW440.58 g/mol
LogP4.53
Rot. Bonds11

About (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide (PubChem CID 100606630) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
PubChem CID100606630
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C26H36N2O4/c1-7-19(4)27-26(30)20(5)28(16-21-9-8-10-24(15-21)31-6)25(29)17-32-23-13-11-22(12-14-23)18(2)3/h8-15,18-20H,7,16-17H2,1-6H3,(H,27,30)/t19-,20+/m0/s1
InChIKeyBYTXPKQPNPYFHL-VQTJNVASSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100599959
N-butan-2-yl-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132710427
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607789
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100606413
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133153624
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100605415
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100607525
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100605624
N-butan-2-yl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133225384
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100608745
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 100564610
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100584104

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide (CID 100606630) is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide?
The InChIKey is BYTXPKQPNPYFHL-VQTJNVASSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-7-19(4)27-26(30)20(5)28(16-21-9-8-10-24(15-21)31-6)25(29)17-32-23-13-11-22(12-14-23)18(2)3/h8-15,18-20H,7,16-17H2,1-6H3,(H,27,30)/t19-,20+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide has a molecular weight of 440.58 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100606630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).