methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate

C18H18ClN3O3 — CID 164588592

IUPACmethyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C)c3cccc(Cl)c32)cc1
InChIInChI=1S/C18H18ClN3O3/c1-21-15-5-3-4-13(19)16(15)22(18(21)24)12-8-6-11(7-9-12)10-14(20)17(23)25-2/h3-9,14H,10,20H2,1-2H3/t14-/m0/s1
InChIKeyKIHVVJIWUWSKEX-AWEZNQCLSA-N
MW359.81 g/mol
LogP2.03
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate (PubChem CID 164588592) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
PubChem CID164588592
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Namemethyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C)c3cccc(Cl)c32)cc1
InChIInChI=1S/C18H18ClN3O3/c1-21-15-5-3-4-13(19)16(15)22(18(21)24)12-8-6-11(7-9-12)10-14(20)17(23)25-2/h3-9,14H,10,20H2,1-2H3/t14-/m0/s1
InChIKeyKIHVVJIWUWSKEX-AWEZNQCLSA-N
XLogP2.03
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate
CID 174152817
methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 164588614
methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate
CID 164588581
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 174152858
methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
CID 157478198
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
CID 10218084
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
[3-chloro-2-[[(2S)-3-[4-(6-hydroxy-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]chloranium
CID 143067371
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
CID 10239636

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate (CID 164588592) is methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C)c3cccc(Cl)c32)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
The InChIKey is KIHVVJIWUWSKEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-21-15-5-3-4-13(19)16(15)22(18(21)24)12-8-6-11(7-9-12)10-14(20)17(23)25-2/h3-9,14H,10,20H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate has a molecular weight of 359.81 g/mol, XLogP of 2.03, 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-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 164588592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).