(2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide

C25H34N2O3 — CID 100667951

IUPAC(2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C25H34N2O3/c1-17(2)22-11-13-23(14-12-22)30-16-24(28)27(20(6)25(29)26-18(3)4)15-21-9-7-19(5)8-10-21/h7-14,17-18,20H,15-16H2,1-6H3,(H,26,29)/t20-/m0/s1
InChIKeyDBCJSEQWWNPHIP-FQEVSTJZSA-N
MW410.56 g/mol
LogP4.44
Rot. Bonds9

About (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100667951) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100667951
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C25H34N2O3/c1-17(2)22-11-13-23(14-12-22)30-16-24(28)27(20(6)25(29)26-18(3)4)15-21-9-7-19(5)8-10-21/h7-14,17-18,20H,15-16H2,1-6H3,(H,26,29)/t20-/m0/s1
InChIKeyDBCJSEQWWNPHIP-FQEVSTJZSA-N
XLogP4.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-fluorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100690597
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667870
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549077
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549094
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 100564610
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
CID 100623510
2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132662001
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100676235
2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132671280
(2R)-2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100645348
(2S)-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-N-propan-2-ylpropanamide
CID 100715965
(2S)-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100528063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide (CID 100667951) is (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is DBCJSEQWWNPHIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-17(2)22-11-13-23(14-12-22)30-16-24(28)27(20(6)25(29)26-18(3)4)15-21-9-7-19(5)8-10-21/h7-14,17-18,20H,15-16H2,1-6H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 410.56 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100667951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).