methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate

C15H20N2O5 — CID 45486416

IUPACmethyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate
SMILESCOC[C@@H](NC(C)=O)C(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H20N2O5/c1-10(18)17-13(9-21-2)14(19)16-8-11-4-6-12(7-5-11)15(20)22-3/h4-7,13H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t13-/m1/s1
InChIKeyZIJHOPNXUYOUSB-CYBMUJFWSA-N
MW308.33 g/mol
LogP0.24
Rot. Bonds7

About methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate

methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate (PubChem CID 45486416) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate
PubChem CID45486416
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate
SMILESCOC[C@@H](NC(C)=O)C(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H20N2O5/c1-10(18)17-13(9-21-2)14(19)16-8-11-4-6-12(7-5-11)15(20)22-3/h4-7,13H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t13-/m1/s1
InChIKeyZIJHOPNXUYOUSB-CYBMUJFWSA-N
XLogP0.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate (CID 45486416) is methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate is COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate?
The InChIKey is ZIJHOPNXUYOUSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-10(18)17-13(9-21-2)14(19)16-8-11-4-6-12(7-5-11)15(20)22-3/h4-7,13H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t13-/m1/s1.
What are the key properties of methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate?
methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate has a molecular weight of 308.33 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-acetamido-3-methoxypropanoyl]amino]methyl]benzoate is sourced from PubChem (CID 45486416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).