(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate

C20H26N2O7 — CID 54062938

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H26N2O7/c1-13(28-20(2,3)4)17(18(25)29-22-15(23)10-11-16(22)24)21-19(26)27-12-14-8-6-5-7-9-14/h5-11,13,17,23-24H,12H2,1-4H3,(H,21,26)/t13-,17+/m1/s1
InChIKeyMAZVGMDXDSSXCV-DYVFJYSZSA-N
MW406.44 g/mol
LogP2.35
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate

(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 54062938) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID54062938
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H26N2O7/c1-13(28-20(2,3)4)17(18(25)29-22-15(23)10-11-16(22)24)21-19(26)27-12-14-8-6-5-7-9-14/h5-11,13,17,23-24H,12H2,1-4H3,(H,21,26)/t13-,17+/m1/s1
InChIKeyMAZVGMDXDSSXCV-DYVFJYSZSA-N
XLogP2.35
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate
CID 90769194
(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) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123704557
(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-butoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53645750
(3-benzyl-2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53665379
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 53692145
(2,5-dihydroxypyrrol-1-yl) 2-oxo-3-(phenylmethoxymethyl)-1H-pyridine-4-carboxylate
CID 53720572
(2,5-Dihydroxypyrrol-1-yl) 4-(methylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 53725234
5-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 53749999

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate (CID 54062938) is (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is MAZVGMDXDSSXCV-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-13(28-20(2,3)4)17(18(25)29-22-15(23)10-11-16(22)24)21-19(26)27-12-14-8-6-5-7-9-14/h5-11,13,17,23-24H,12H2,1-4H3,(H,21,26)/t13-,17+/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate?
(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 406.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 54062938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).