(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C17H20N2O6 — CID 54059606

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H20N2O6/c1-11(2)15(16(22)25-19-13(20)8-9-14(19)21)18-17(23)24-10-12-6-4-3-5-7-12/h3-9,11,15,20-21H,10H2,1-2H3,(H,18,23)/t15-/m0/s1
InChIKeyLYSOIRHYKHYURY-HNNXBMFYSA-N
MW348.36 g/mol
LogP1.81
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 54059606) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID54059606
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H20N2O6/c1-11(2)15(16(22)25-19-13(20)8-9-14(19)21)18-17(23)24-10-12-6-4-3-5-7-12/h3-9,11,15,20-21H,10H2,1-2H3,(H,18,23)/t15-/m0/s1
InChIKeyLYSOIRHYKHYURY-HNNXBMFYSA-N
XLogP1.81
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 54059606) is (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is LYSOIRHYKHYURY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-11(2)15(16(22)25-19-13(20)8-9-14(19)21)18-17(23)24-10-12-6-4-3-5-7-12/h3-9,11,15,20-21H,10H2,1-2H3,(H,18,23)/t15-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 348.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 54059606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).