methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate

C18H17Cl2N3O3 — CID 164588614

IUPACmethyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C)c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C18H17Cl2N3O3/c1-22-15-8-12(19)13(20)9-16(15)23(18(22)25)11-5-3-10(4-6-11)7-14(21)17(24)26-2/h3-6,8-9,14H,7,21H2,1-2H3/t14-/m0/s1
InChIKeyZDWWXCZHQMHBFC-AWEZNQCLSA-N
MW394.26 g/mol
LogP2.68
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate (PubChem CID 164588614) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
PubChem CID164588614
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Namemethyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C)c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C18H17Cl2N3O3/c1-22-15-8-12(19)13(20)9-16(15)23(18(22)25)11-5-3-10(4-6-11)7-14(21)17(24)26-2/h3-6,8-9,14H,7,21H2,1-2H3/t14-/m0/s1
InChIKeyZDWWXCZHQMHBFC-AWEZNQCLSA-N
XLogP2.68
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate (CID 164588614) is methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C)c3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
The InChIKey is ZDWWXCZHQMHBFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-22-15-8-12(19)13(20)9-16(15)23(18(22)25)11-5-3-10(4-6-11)7-14(21)17(24)26-2/h3-6,8-9,14H,7,21H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate has a molecular weight of 394.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 164588614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).