methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate

C20H23N3O5S — CID 44541764

IUPACmethyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1
InChIInChI=1S/C20H23N3O5S/c1-11(2)7-17(20(25)26-4)22-19(24)16-9-14(28-23-16)10-27-13-5-6-18-15(8-13)21-12(3)29-18/h5-6,8-9,11,17H,7,10H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyVJDQNPOBASRSHH-KRWDZBQOSA-N
MW417.49 g/mol
LogP3.49
Rot. Bonds8

About methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate (PubChem CID 44541764) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate
PubChem CID44541764
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1
InChIInChI=1S/C20H23N3O5S/c1-11(2)7-17(20(25)26-4)22-19(24)16-9-14(28-23-16)10-27-13-5-6-18-15(8-13)21-12(3)29-18/h5-6,8-9,11,17H,7,10H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyVJDQNPOBASRSHH-KRWDZBQOSA-N
XLogP3.49
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate (CID 44541764) is methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate?
The InChIKey is VJDQNPOBASRSHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-11(2)7-17(20(25)26-4)22-19(24)16-9-14(28-23-16)10-27-13-5-6-18-15(8-13)21-12(3)29-18/h5-6,8-9,11,17H,7,10H2,1-4H3,(H,22,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate has a molecular weight of 417.49 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 44541764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).