[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate

C21H24ClNO4S — CID 7191753

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)CCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO4S/c1-15(21(25)23-14-16-5-9-18(26-2)10-6-16)27-20(24)4-3-13-28-19-11-7-17(22)8-12-19/h5-12,15H,3-4,13-14H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyDCEAMBLJNBQGTJ-OAHLLOKOSA-N
MW421.95 g/mol
LogP4.47
Rot. Bonds10

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 7191753) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID7191753
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)CCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO4S/c1-15(21(25)23-14-16-5-9-18(26-2)10-6-16)27-20(24)4-3-13-28-19-11-7-17(22)8-12-19/h5-12,15H,3-4,13-14H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyDCEAMBLJNBQGTJ-OAHLLOKOSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750595
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 55422801
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-methoxyphenoxy)propanamide
CID 21173333
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867947
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999023
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632417
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563671

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate (CID 7191753) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)CCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is DCEAMBLJNBQGTJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-15(21(25)23-14-16-5-9-18(26-2)10-6-16)27-20(24)4-3-13-28-19-11-7-17(22)8-12-19/h5-12,15H,3-4,13-14H2,1-2H3,(H,23,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 421.95 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 7191753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).