(2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate

C20H18N2O5 — CID 54042498

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C20H18N2O5/c23-17-11-12-18(24)22(17)27-20(26)16(13-14-7-3-1-4-8-14)21-19(25)15-9-5-2-6-10-15/h1-12,16,23-24H,13H2,(H,21,25)/t16-/m0/s1
InChIKeyLNIDLWOEWDPVHM-INIZCTEOSA-N
MW366.37 g/mol
LogP1.90
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate (PubChem CID 54042498) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate
PubChem CID54042498
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C20H18N2O5/c23-17-11-12-18(24)22(17)27-20(26)16(13-14-7-3-1-4-8-14)21-19(25)15-9-5-2-6-10-15/h1-12,16,23-24H,13H2,(H,21,25)/t16-/m0/s1
InChIKeyLNIDLWOEWDPVHM-INIZCTEOSA-N
XLogP1.90
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate (CID 54042498) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)c1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate?
The InChIKey is LNIDLWOEWDPVHM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N2O5/c23-17-11-12-18(24)22(17)27-20(26)16(13-14-7-3-1-4-8-14)21-19(25)15-9-5-2-6-10-15/h1-12,16,23-24H,13H2,(H,21,25)/t16-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate has a molecular weight of 366.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 54042498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).