(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid

C17H27NO4 — CID 166684702

IUPAC(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid
SMILESC[C@@H](c1ccccc1)[C@@H](CN(C)C(O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H27NO4/c1-12(13-9-7-6-8-10-13)14(15(19)20)11-18(5)16(21)22-17(2,3)4/h6-10,12,14,16,21H,11H2,1-5H3,(H,19,20)/t12-,14+,16?/m0/s1
InChIKeyDXKIFSZTTWZETQ-XNVGXSDDSA-N
MW309.41 g/mol
LogP2.51
Rot. Bonds7

About (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid

(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid (PubChem CID 166684702) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid
PubChem CID166684702
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid
SMILESC[C@@H](c1ccccc1)[C@@H](CN(C)C(O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H27NO4/c1-12(13-9-7-6-8-10-13)14(15(19)20)11-18(5)16(21)22-17(2,3)4/h6-10,12,14,16,21H,11H2,1-5H3,(H,19,20)/t12-,14+,16?/m0/s1
InChIKeyDXKIFSZTTWZETQ-XNVGXSDDSA-N
XLogP2.51
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid?
The IUPAC name of (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid (CID 166684702) is (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid?
The canonical SMILES for (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid is C[C@@H](c1ccccc1)[C@@H](CN(C)C(O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid?
The InChIKey is DXKIFSZTTWZETQ-XNVGXSDDSA-N. The full InChI is InChI=1S/C17H27NO4/c1-12(13-9-7-6-8-10-13)14(15(19)20)11-18(5)16(21)22-17(2,3)4/h6-10,12,14,16,21H,11H2,1-5H3,(H,19,20)/t12-,14+,16?/m0/s1.
What are the key properties of (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid?
(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid has a molecular weight of 309.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid is sourced from PubChem (CID 166684702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).