methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate

C18H28N2O3 — CID 170884279

IUPACmethyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate
SMILESCCC(C)c1cc(CC(N)C(=O)OC)ccc1N1CCOCC1
InChIInChI=1S/C18H28N2O3/c1-4-13(2)15-11-14(12-16(19)18(21)22-3)5-6-17(15)20-7-9-23-10-8-20/h5-6,11,13,16H,4,7-10,12,19H2,1-3H3
InChIKeyRQMMYSQQXDBDHO-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate

methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate (PubChem CID 170884279) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate
PubChem CID170884279
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Namemethyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate
SMILESCCC(C)c1cc(CC(N)C(=O)OC)ccc1N1CCOCC1
InChIInChI=1S/C18H28N2O3/c1-4-13(2)15-11-14(12-16(19)18(21)22-3)5-6-17(15)20-7-9-23-10-8-20/h5-6,11,13,16H,4,7-10,12,19H2,1-3H3
InChIKeyRQMMYSQQXDBDHO-UHFFFAOYSA-N
XLogP2.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate (CID 170884279) is methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate is CCC(C)c1cc(CC(N)C(=O)OC)ccc1N1CCOCC1.
What is the InChIKey of methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate?
The InChIKey is RQMMYSQQXDBDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-13(2)15-11-14(12-16(19)18(21)22-3)5-6-17(15)20-7-9-23-10-8-20/h5-6,11,13,16H,4,7-10,12,19H2,1-3H3.
What are the key properties of methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate?
methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate has a molecular weight of 320.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-butan-2-yl-4-morpholin-4-ylphenyl)propanoate is sourced from PubChem (CID 170884279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).