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

C26H25Cl2NO6 — CID 66842913

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(OC)cc(CO)cc2OC)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H25Cl2NO6/c1-33-21-12-16(14-30)13-22(34-2)23(21)17-9-7-15(8-10-17)11-20(26(32)35-3)29-25(31)24-18(27)5-4-6-19(24)28/h4-10,12-13,20,30H,11,14H2,1-3H3,(H,29,31)/t20-/m0/s1
InChIKeyBXWUHNQKBYUVHI-FQEVSTJZSA-N
MW518.39 g/mol
LogP4.68
Rot. Bonds9

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

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate (PubChem CID 66842913) has the molecular formula C26H25Cl2NO6 and a molecular weight of 518.39 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
PubChem CID66842913
Molecular FormulaC26H25Cl2NO6
Molecular Weight518.39 g/mol
Exact Mass517.11
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(OC)cc(CO)cc2OC)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H25Cl2NO6/c1-33-21-12-16(14-30)13-22(34-2)23(21)17-9-7-15(8-10-17)11-20(26(32)35-3)29-25(31)24-18(27)5-4-6-19(24)28/h4-10,12-13,20,30H,11,14H2,1-3H3,(H,29,31)/t20-/m0/s1
InChIKeyBXWUHNQKBYUVHI-FQEVSTJZSA-N
XLogP4.68
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(2-hydroxyethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 54075239
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoate
CID 66843036
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate
CID 66843415
4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344086
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate
CID 170645609
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide
CID 21024464
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
methyl 3,5-dichloro-4-[[(2S)-3-[4-[2,6-dimethoxy-4-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propyl]phenyl]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 146233483

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate (CID 66842913) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(OC)cc(CO)cc2OC)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate?
The InChIKey is BXWUHNQKBYUVHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25Cl2NO6/c1-33-21-12-16(14-30)13-22(34-2)23(21)17-9-7-15(8-10-17)11-20(26(32)35-3)29-25(31)24-18(27)5-4-6-19(24)28/h4-10,12-13,20,30H,11,14H2,1-3H3,(H,29,31)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate has a molecular weight of 518.39 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate is sourced from PubChem (CID 66842913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).