methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate

C20H22ClNO4 — CID 28578411

IUPACmethyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-11-8-12(2)13(3)18(9-11)26-14(4)19(23)22-15-6-7-17(21)16(10-15)20(24)25-5/h6-10,14H,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeySAULUIVOTCMZMU-AWEZNQCLSA-N
MW375.85 g/mol
LogP4.46
Rot. Bonds5

About methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate

methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate (PubChem CID 28578411) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate
PubChem CID28578411
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Namemethyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-11-8-12(2)13(3)18(9-11)26-14(4)19(23)22-15-6-7-17(21)16(10-15)20(24)25-5/h6-10,14H,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeySAULUIVOTCMZMU-AWEZNQCLSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(3-chloro-4-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 99952466
(2S)-N-(4-chlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 94019096
methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
CID 43885235
(2R)-N-(3-chlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 94016158
(2S)-N-(3-chlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 94016157
(2R)-N-(3,4-difluorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 38261962
ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate
CID 30400702
dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 92683584
methyl 4,5-dimethoxy-2-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
CID 132763636
(2S)-N-(3-methoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 92678107
methyl 2-chloro-5-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]benzoate
CID 26074860
N-(2,4-dichlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 46770459

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate (CID 28578411) is methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate is COC(=O)c1cc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate?
The InChIKey is SAULUIVOTCMZMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-11-8-12(2)13(3)18(9-11)26-14(4)19(23)22-15-6-7-17(21)16(10-15)20(24)25-5/h6-10,14H,1-5H3,(H,22,23)/t14-/m0/s1.
What are the key properties of methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate?
methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate has a molecular weight of 375.85 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 28578411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).