propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate

C14H19NO4 — CID 10956433

IUPACpropan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate
SMILESCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC(C)C
InChIInChI=1S/C14H19NO4/c1-9(2)19-14(18)13(17)12(15-10(3)16)11-7-5-4-6-8-11/h4-9,12-13,17H,1-3H3,(H,15,16)/t12-,13+/m0/s1
InChIKeyPQGDTXWUDGZKJK-QWHCGFSZSA-N
MW265.31 g/mol
LogP1.18
Rot. Bonds5

About propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate

propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate (PubChem CID 10956433) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate
PubChem CID10956433
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namepropan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate
SMILESCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC(C)C
InChIInChI=1S/C14H19NO4/c1-9(2)19-14(18)13(17)12(15-10(3)16)11-7-5-4-6-8-11/h4-9,12-13,17H,1-3H3,(H,15,16)/t12-,13+/m0/s1
InChIKeyPQGDTXWUDGZKJK-QWHCGFSZSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate (CID 10956433) is propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate is CC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is PQGDTXWUDGZKJK-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)19-14(18)13(17)12(15-10(3)16)11-7-5-4-6-8-11/h4-9,12-13,17H,1-3H3,(H,15,16)/t12-,13+/m0/s1.
What are the key properties of propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate?
propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 265.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 10956433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).