methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

C20H32N2O3 — CID 135153246

IUPACmethyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c(N)c1
InChIInChI=1S/C20H32N2O3/c1-14(2)13-22(17-7-9-25-10-8-17)19-6-5-16(12-18(19)21)15(3)11-20(23)24-4/h5-6,12,14-15,17H,7-11,13,21H2,1-4H3/t15-/m1/s1
InChIKeyILEVAZRXXHZTHN-OAHLLOKOSA-N
MW348.49 g/mol
LogP3.58
Rot. Bonds7

About methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate (PubChem CID 135153246) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
PubChem CID135153246
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Namemethyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c(N)c1
InChIInChI=1S/C20H32N2O3/c1-14(2)13-22(17-7-9-25-10-8-17)19-6-5-16(12-18(19)21)15(3)11-20(23)24-4/h5-6,12,14-15,17H,7-11,13,21H2,1-4H3/t15-/m1/s1
InChIKeyILEVAZRXXHZTHN-OAHLLOKOSA-N
XLogP3.58
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
The IUPAC name of methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate (CID 135153246) is methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate.
What is the SMILES notation for methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
The canonical SMILES for methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate is COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c(N)c1.
What is the InChIKey of methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
The InChIKey is ILEVAZRXXHZTHN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-14(2)13-22(17-7-9-25-10-8-17)19-6-5-16(12-18(19)21)15(3)11-20(23)24-4/h5-6,12,14-15,17H,7-11,13,21H2,1-4H3/t15-/m1/s1.
What are the key properties of methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate has a molecular weight of 348.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate is sourced from PubChem (CID 135153246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).