(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C21H20N2O6 — CID 54362865

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)OCc1ccccc1
InChIInChI=1S/C21H20N2O6/c24-18-11-12-19(25)23(18)29-20(26)17(13-15-7-3-1-4-8-15)22-21(27)28-14-16-9-5-2-6-10-16/h1-12,17,24-25H,13-14H2,(H,22,27)/t17-/m0/s1
InChIKeyUNSSAMUQBOBDNY-KRWDZBQOSA-N
MW396.40 g/mol
LogP2.39
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 54362865) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID54362865
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)OCc1ccccc1
InChIInChI=1S/C21H20N2O6/c24-18-11-12-19(25)23(18)29-20(26)17(13-15-7-3-1-4-8-15)22-21(27)28-14-16-9-5-2-6-10-16/h1-12,17,24-25H,13-14H2,(H,22,27)/t17-/m0/s1
InChIKeyUNSSAMUQBOBDNY-KRWDZBQOSA-N
XLogP2.39
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.39
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-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 54362865) is (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)OCc1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is UNSSAMUQBOBDNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-18-11-12-19(25)23(18)29-20(26)17(13-15-7-3-1-4-8-15)22-21(27)28-14-16-9-5-2-6-10-16/h1-12,17,24-25H,13-14H2,(H,22,27)/t17-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 396.40 g/mol, XLogP of 2.39, 7 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-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 54362865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).