methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate

C20H22Cl2N2O4 — CID 68909362

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
SMILESCNCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC)cc1
InChIInChI=1S/C20H22Cl2N2O4/c1-23-10-11-28-14-8-6-13(7-9-14)12-17(20(26)27-2)24-19(25)18-15(21)4-3-5-16(18)22/h3-9,17,23H,10-12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyVIISHEUOJFTQHG-KRWDZBQOSA-N
MW425.31 g/mol
LogP3.11
Rot. Bonds9

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate (PubChem CID 68909362) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
PubChem CID68909362
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
SMILESCNCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC)cc1
InChIInChI=1S/C20H22Cl2N2O4/c1-23-10-11-28-14-8-6-13(7-9-14)12-17(20(26)27-2)24-19(25)18-15(21)4-3-5-16(18)22/h3-9,17,23H,10-12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyVIISHEUOJFTQHG-KRWDZBQOSA-N
XLogP3.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
CID 42632602
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate
CID 68900930
methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665468
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate
CID 134394456
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 158749788
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
CID 143522331
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate (CID 68909362) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate is CNCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate?
The InChIKey is VIISHEUOJFTQHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-23-10-11-28-14-8-6-13(7-9-14)12-17(20(26)27-2)24-19(25)18-15(21)4-3-5-16(18)22/h3-9,17,23H,10-12H2,1-2H3,(H,24,25)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate has a molecular weight of 425.31 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 68909362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).