phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H19NO4 — CID 54103622

IUPACphenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H19NO4/c1-10(15-13(17)19-14(2,3)4)12(16)18-11-8-6-5-7-9-11/h5-10H,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyNCFGJGLKTINFDI-JTQLQIEISA-N
MW265.31 g/mol
LogP2.51
Rot. Bonds3

About phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54103622) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namephenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID54103622
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namephenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H19NO4/c1-10(15-13(17)19-14(2,3)4)12(16)18-11-8-6-5-7-9-11/h5-10H,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyNCFGJGLKTINFDI-JTQLQIEISA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54103622) is phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NCFGJGLKTINFDI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(15-13(17)19-14(2,3)4)12(16)18-11-8-6-5-7-9-11/h5-10H,1-4H3,(H,15,17)/t10-/m0/s1.
What are the key properties of phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 265.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54103622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).