(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C21H20N2O7 — CID 54035018

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)On1c(O)ccc1O)OCc1ccccc1
InChIInChI=1S/C21H20N2O7/c24-16-8-6-14(7-9-16)12-17(20(27)30-23-18(25)10-11-19(23)26)22-21(28)29-13-15-4-2-1-3-5-15/h1-11,17,24-26H,12-13H2,(H,22,28)/t17-/m0/s1
InChIKeyLIHRRWRGBGDGLJ-KRWDZBQOSA-N
MW412.40 g/mol
LogP2.10
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 54035018) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID54035018
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)On1c(O)ccc1O)OCc1ccccc1
InChIInChI=1S/C21H20N2O7/c24-16-8-6-14(7-9-16)12-17(20(27)30-23-18(25)10-11-19(23)26)22-21(28)29-13-15-4-2-1-3-5-15/h1-11,17,24-26H,12-13H2,(H,22,28)/t17-/m0/s1
InChIKeyLIHRRWRGBGDGLJ-KRWDZBQOSA-N
XLogP2.10
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbamic acid, [(1S)-2-[[(3-bromo-4,5-dihydro-5-isoxazolyl)methyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]-, 4-pyridinylmethyl ester
CID 644323
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 90945593
(2,5-Dihydroxypyrrol-1-yl) 3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90994697
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 91126543
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 91132026
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
CID 91354048
(2,5-dihydroxypyrrol-1-yl) (3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91406069
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-benzoylbenzoyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 91488381
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123704557
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 135988458
pyridin-4-ylmethyl[(1S)-2-[benzyl(methyl)amino]-1-(4-hydroxybenzyl)-2-oxoethyl]carbamate
CID 44543850

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 54035018) is (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)On1c(O)ccc1O)OCc1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LIHRRWRGBGDGLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O7/c24-16-8-6-14(7-9-16)12-17(20(27)30-23-18(25)10-11-19(23)26)22-21(28)29-13-15-4-2-1-3-5-15/h1-11,17,24-26H,12-13H2,(H,22,28)/t17-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 412.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 54035018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).