methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate

C19H17Cl2NO5 — CID 142343966

IUPACmethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(C(C)=O)c1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H17Cl2NO5/c1-10(23)12-8-11(6-7-16(12)24)9-15(19(26)27-2)22-18(25)17-13(20)4-3-5-14(17)21/h3-8,15,24H,9H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeySLZJHESCSBKDGH-HNNXBMFYSA-N
MW410.25 g/mol
LogP3.42
Rot. Bonds6

About methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate

methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 142343966) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
PubChem CID142343966
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Namemethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(C(C)=O)c1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H17Cl2NO5/c1-10(23)12-8-11(6-7-16(12)24)9-15(19(26)27-2)22-18(25)17-13(20)4-3-5-14(17)21/h3-8,15,24H,9H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeySLZJHESCSBKDGH-HNNXBMFYSA-N
XLogP3.42
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
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)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
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
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate (CID 142343966) is methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(O)c(C(C)=O)c1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The InChIKey is SLZJHESCSBKDGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-10(23)12-8-11(6-7-16(12)24)9-15(19(26)27-2)22-18(25)17-13(20)4-3-5-14(17)21/h3-8,15,24H,9H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 410.25 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 142343966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).