[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate

C21H23ClN2O5 — CID 7563671

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O5/c1-13(24-20(26)16-6-8-17(22)9-7-16)21(27)29-14(2)19(25)23-12-15-4-10-18(28-3)11-5-15/h4-11,13-14H,12H2,1-3H3,(H,23,25)(H,24,26)/t13-,14+/m0/s1
InChIKeyNPYWADFNPLWVMI-UONOGXRCSA-N
MW418.88 g/mol
LogP2.71
Rot. Bonds8

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 7563671) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
PubChem CID7563671
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O5/c1-13(24-20(26)16-6-8-17(22)9-7-16)21(27)29-14(2)19(25)23-12-15-4-10-18(28-3)11-5-15/h4-11,13-14H,12H2,1-3H3,(H,23,25)(H,24,26)/t13-,14+/m0/s1
InChIKeyNPYWADFNPLWVMI-UONOGXRCSA-N
XLogP2.71
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate with MolForge

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Related Compounds

(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750595
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867947
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]propanoate
CID 24687676
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508278
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7291407
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563942
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate
CID 60669043
1-N-[(4-chlorophenyl)methyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047359
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate (CID 7563671) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is NPYWADFNPLWVMI-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-13(24-20(26)16-6-8-17(22)9-7-16)21(27)29-14(2)19(25)23-12-15-4-10-18(28-3)11-5-15/h4-11,13-14H,12H2,1-3H3,(H,23,25)(H,24,26)/t13-,14+/m0/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 418.88 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 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] (2S)-2-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7563671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).