methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate

C18H17Cl2NO3 — CID 157478198

IUPACmethyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(CC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H17Cl2NO3/c1-24-18(23)15(21)9-11-5-7-12(8-6-11)10-16(22)17-13(19)3-2-4-14(17)20/h2-8,15H,9-10,21H2,1H3/t15-/m0/s1
InChIKeyLHFBFNGJXNOHKL-HNNXBMFYSA-N
MW366.24 g/mol
LogP3.46
Rot. Bonds6

About methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate

methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate (PubChem CID 157478198) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
PubChem CID157478198
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Namemethyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(CC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H17Cl2NO3/c1-24-18(23)15(21)9-11-5-7-12(8-6-11)10-16(22)17-13(19)3-2-4-14(17)20/h2-8,15H,9-10,21H2,1H3/t15-/m0/s1
InChIKeyLHFBFNGJXNOHKL-HNNXBMFYSA-N
XLogP3.46
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 23383932
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate
CID 22898731
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate (CID 157478198) is methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(CC(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate?
The InChIKey is LHFBFNGJXNOHKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-24-18(23)15(21)9-11-5-7-12(8-6-11)10-16(22)17-13(19)3-2-4-14(17)20/h2-8,15H,9-10,21H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate?
methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate has a molecular weight of 366.24 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate is sourced from PubChem (CID 157478198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).