methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate

C19H31N3O3 — CID 95151612

IUPACmethyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)C[C@H](O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H31N3O3/c1-16(19(24)25-3)13-20(2)14-18(23)15-21-9-11-22(12-10-21)17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3/t16-,18-/m0/s1
InChIKeyPJECGKLAOLVKQP-WMZOPIPTSA-N
MW349.48 g/mol
LogP0.91
Rot. Bonds8

About methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate

methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate (PubChem CID 95151612) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate
PubChem CID95151612
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Namemethyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)C[C@H](O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H31N3O3/c1-16(19(24)25-3)13-20(2)14-18(23)15-21-9-11-22(12-10-21)17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3/t16-,18-/m0/s1
InChIKeyPJECGKLAOLVKQP-WMZOPIPTSA-N
XLogP0.91
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate (CID 95151612) is methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(C)C[C@H](O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate?
The InChIKey is PJECGKLAOLVKQP-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-16(19(24)25-3)13-20(2)14-18(23)15-21-9-11-22(12-10-21)17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate?
methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate has a molecular weight of 349.48 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 95151612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).