(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid

C13H23NO5 — CID 22969903

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C13H23NO5/c1-9(11(15)16)14(10-5-7-18-8-6-10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyRRLIKZSSVQZEFX-VIFPVBQESA-N
MW273.33 g/mol
LogP1.88
Rot. Bonds3

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid (PubChem CID 22969903) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid
PubChem CID22969903
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C13H23NO5/c1-9(11(15)16)14(10-5-7-18-8-6-10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyRRLIKZSSVQZEFX-VIFPVBQESA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid (CID 22969903) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid is C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1CCOCC1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid?
The InChIKey is RRLIKZSSVQZEFX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO5/c1-9(11(15)16)14(10-5-7-18-8-6-10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 22969903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).