(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide

C23H29ClN2O3 — CID 100717869

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H29ClN2O3/c1-16(2)14-25-23(28)17(3)26(15-19-6-5-7-20(24)12-19)22(27)13-18-8-10-21(29-4)11-9-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeyBAMNGVAGSBMDCQ-KRWDZBQOSA-N
MW416.95 g/mol
LogP4.08
Rot. Bonds9

About (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100717869) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100717869
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H29ClN2O3/c1-16(2)14-25-23(28)17(3)26(15-19-6-5-7-20(24)12-19)22(27)13-18-8-10-21(29-4)11-9-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeyBAMNGVAGSBMDCQ-KRWDZBQOSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-propylpropanamide
CID 132763717
2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 133204820
2-[[2-(4-methoxyphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132704751
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132728400
(2R)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501428
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718707
(2R)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521771
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624357
(2S)-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100715220
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132661956
2-[[2-(3-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132705614
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100516488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100717869) is (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is BAMNGVAGSBMDCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-16(2)14-25-23(28)17(3)26(15-19-6-5-7-20(24)12-19)22(27)13-18-8-10-21(29-4)11-9-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 416.95 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100717869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).