(2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H21FN2O6 — CID 123704557

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(F)c1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C18H21FN2O6/c1-18(2,3)26-17(25)20-13(10-11-5-4-6-12(19)9-11)16(24)27-21-14(22)7-8-15(21)23/h4-9,13,22-23H,10H2,1-3H3,(H,20,25)
InChIKeyQDCISWVVTBOLSB-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.13
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123704557) has the molecular formula C18H21FN2O6 and a molecular weight of 380.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID123704557
Molecular FormulaC18H21FN2O6
Molecular Weight380.37 g/mol
Exact Mass380.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(F)c1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C18H21FN2O6/c1-18(2,3)26-17(25)20-13(10-11-5-4-6-12(19)9-11)16(24)27-21-14(22)7-8-15(21)23/h4-9,13,22-23H,10H2,1-3H3,(H,20,25)
InChIKeyQDCISWVVTBOLSB-UHFFFAOYSA-N
XLogP2.13
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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) 2-[4-(4-fluorophenyl)-2-oxopyrrolidin-1-yl]acetate
CID 53639714
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
CID 54117627
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
(2,5-Dihydroxypyrrol-1-yl) 6-[[3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 90736181
(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate
CID 90769194
(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
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864
(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) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
CID 91196548

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123704557) is (2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(Cc1cccc(F)c1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QDCISWVVTBOLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O6/c1-18(2,3)26-17(25)20-13(10-11-5-4-6-12(19)9-11)16(24)27-21-14(22)7-8-15(21)23/h4-9,13,22-23H,10H2,1-3H3,(H,20,25).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 380.37 g/mol, XLogP of 2.13, 5 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) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123704557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).