tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate

C16H31N3O4 — CID 97309047

IUPACtert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate
SMILESC[C@H](C(=O)NC[C@@](C)(O)C(=O)OC(C)(C)C)N1CCN(C)CC1
InChIInChI=1S/C16H31N3O4/c1-12(19-9-7-18(6)8-10-19)13(20)17-11-16(5,22)14(21)23-15(2,3)4/h12,22H,7-11H2,1-6H3,(H,17,20)/t12-,16-/m1/s1
InChIKeyIDOSKAGGMFEFMY-MLGOLLRUSA-N
MW329.44 g/mol
LogP-0.17
Rot. Bonds5

About tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate

tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate (PubChem CID 97309047) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate
PubChem CID97309047
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate
SMILESC[C@H](C(=O)NC[C@@](C)(O)C(=O)OC(C)(C)C)N1CCN(C)CC1
InChIInChI=1S/C16H31N3O4/c1-12(19-9-7-18(6)8-10-19)13(20)17-11-16(5,22)14(21)23-15(2,3)4/h12,22H,7-11H2,1-6H3,(H,17,20)/t12-,16-/m1/s1
InChIKeyIDOSKAGGMFEFMY-MLGOLLRUSA-N
XLogP-0.17
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate (CID 97309047) is tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate is C[C@H](C(=O)NC[C@@](C)(O)C(=O)OC(C)(C)C)N1CCN(C)CC1.
What is the InChIKey of tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate?
The InChIKey is IDOSKAGGMFEFMY-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-12(19-9-7-18(6)8-10-19)13(20)17-11-16(5,22)14(21)23-15(2,3)4/h12,22H,7-11H2,1-6H3,(H,17,20)/t12-,16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate?
tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate has a molecular weight of 329.44 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]propanoate is sourced from PubChem (CID 97309047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).