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

C22H24ClN3O4 — CID 164588581

IUPACmethyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C3CCOCC3)c3cccc(Cl)c32)cc1
InChIInChI=1S/C22H24ClN3O4/c1-29-21(27)18(24)13-14-5-7-15(8-6-14)26-20-17(23)3-2-4-19(20)25(22(26)28)16-9-11-30-12-10-16/h2-8,16,18H,9-13,24H2,1H3/t18-/m0/s1
InChIKeyKTSUVAPYSTYEKF-SFHVURJKSA-N
MW429.90 g/mol
LogP2.84
Rot. Bonds5

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

methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate (PubChem CID 164588581) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate
PubChem CID164588581
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Namemethyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C3CCOCC3)c3cccc(Cl)c32)cc1
InChIInChI=1S/C22H24ClN3O4/c1-29-21(27)18(24)13-14-5-7-15(8-6-14)26-20-17(23)3-2-4-19(20)25(22(26)28)16-9-11-30-12-10-16/h2-8,16,18H,9-13,24H2,1H3/t18-/m0/s1
InChIKeyKTSUVAPYSTYEKF-SFHVURJKSA-N
XLogP2.84
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate (CID 164588581) is methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C3CCOCC3)c3cccc(Cl)c32)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate?
The InChIKey is KTSUVAPYSTYEKF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-29-21(27)18(24)13-14-5-7-15(8-6-14)26-20-17(23)3-2-4-19(20)25(22(26)28)16-9-11-30-12-10-16/h2-8,16,18H,9-13,24H2,1H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate?
methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate has a molecular weight of 429.90 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 164588581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).