methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate

C15H16N2O6 — CID 54383854

IUPACmethyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H16N2O6/c1-22-14(20)11(9-10-5-3-2-4-6-10)16-15(21)23-17-12(18)7-8-13(17)19/h2-8,11,18-19H,9H2,1H3,(H,16,21)/t11-/m0/s1
InChIKeyVBVUZWUOZPBZNI-NSHDSACASA-N
MW320.30 g/mol
LogP0.82
Rot. Bonds5

About methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate

methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 54383854) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID54383854
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namemethyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H16N2O6/c1-22-14(20)11(9-10-5-3-2-4-6-10)16-15(21)23-17-12(18)7-8-13(17)19/h2-8,11,18-19H,9H2,1H3,(H,16,21)/t11-/m0/s1
InChIKeyVBVUZWUOZPBZNI-NSHDSACASA-N
XLogP0.82
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate (CID 54383854) is methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)On1c(O)ccc1O.
What is the InChIKey of methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is VBVUZWUOZPBZNI-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N2O6/c1-22-14(20)11(9-10-5-3-2-4-6-10)16-15(21)23-17-12(18)7-8-13(17)19/h2-8,11,18-19H,9H2,1H3,(H,16,21)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate?
methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 320.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 54383854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).