(2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid

C14H17NO4 — CID 22093362

IUPAC(2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCCO1
InChIInChI=1S/C14H17NO4/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)(H,17,18)/t11-,12?/m0/s1
InChIKeyHQQZERKHHCYPPS-PXYINDEMSA-N
MW263.29 g/mol
LogP0.98
Rot. Bonds5

About (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid

(2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid (PubChem CID 22093362) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid
PubChem CID22093362
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCCO1
InChIInChI=1S/C14H17NO4/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)(H,17,18)/t11-,12?/m0/s1
InChIKeyHQQZERKHHCYPPS-PXYINDEMSA-N
XLogP0.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid (CID 22093362) is (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCCO1.
What is the InChIKey of (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid?
The InChIKey is HQQZERKHHCYPPS-PXYINDEMSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)(H,17,18)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid?
(2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid has a molecular weight of 263.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(oxolane-2-carbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 22093362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).