(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide

C25H34N2O4 — CID 100502264

IUPAC(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C25H34N2O4/c1-6-23(25(29)26-15-18(2)3)27(16-20-10-8-11-21(14-20)30-5)24(28)17-31-22-12-7-9-19(4)13-22/h7-14,18,23H,6,15-17H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyYXSPHWPBPQGMNZ-QHCPKHFHSA-N
MW426.56 g/mol
LogP3.96
Rot. Bonds11

About (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide

(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100502264) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID100502264
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C25H34N2O4/c1-6-23(25(29)26-15-18(2)3)27(16-20-10-8-11-21(14-20)30-5)24(28)17-31-22-12-7-9-19(4)13-22/h7-14,18,23H,6,15-17H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyYXSPHWPBPQGMNZ-QHCPKHFHSA-N
XLogP3.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]butanamide
CID 132660873
2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132714114
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501035
(2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100502431
(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100502360
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500718
(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100501439
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100625087
2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132710381
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132710477
(2R)-2-[[2-(3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515131
2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132655552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 100502264) is (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is YXSPHWPBPQGMNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-6-23(25(29)26-15-18(2)3)27(16-20-10-8-11-21(14-20)30-5)24(28)17-31-22-12-7-9-19(4)13-22/h7-14,18,23H,6,15-17H2,1-5H3,(H,26,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 426.56 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100502264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).