[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate

C21H23ClN2O5 — CID 9108864

IUPAC[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCc1cc(CNC(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)cc(C)c1O
InChIInChI=1S/C21H23ClN2O5/c1-12-8-15(9-13(2)19(12)26)10-23-18(25)11-29-21(28)14(3)24-20(27)16-6-4-5-7-17(16)22/h4-9,14,26H,10-11H2,1-3H3,(H,23,25)(H,24,27)/t14-/m1/s1
InChIKeyUATMCRYYPXQHRC-CQSZACIVSA-N
MW418.88 g/mol
LogP2.64
Rot. Bonds7

About [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate

[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 9108864) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID9108864
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCc1cc(CNC(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)cc(C)c1O
InChIInChI=1S/C21H23ClN2O5/c1-12-8-15(9-13(2)19(12)26)10-23-18(25)11-29-21(28)14(3)24-20(27)16-6-4-5-7-17(16)22/h4-9,14,26H,10-11H2,1-3H3,(H,23,25)(H,24,27)/t14-/m1/s1
InChIKeyUATMCRYYPXQHRC-CQSZACIVSA-N
XLogP2.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate with MolForge

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Related Compounds

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570879
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570693
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570853
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570855
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570560
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 42898503
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570685
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884714
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925743
[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925854
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 41080941
heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20836974

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate (CID 9108864) is [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate is Cc1cc(CNC(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)cc(C)c1O.
What is the InChIKey of [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is UATMCRYYPXQHRC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-12-8-15(9-13(2)19(12)26)10-23-18(25)11-29-21(28)14(3)24-20(27)16-6-4-5-7-17(16)22/h4-9,14,26H,10-11H2,1-3H3,(H,23,25)(H,24,27)/t14-/m1/s1.
What are the key properties of [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate?
[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 418.88 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 9108864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).