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

C19H30N2O6S — CID 90954906

IUPAC(2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC1CCCCC1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C19H30N2O6S/c1-19(2,3)26-18(25)20-14(12-28-11-13-7-5-4-6-8-13)17(24)27-21-15(22)9-10-16(21)23/h9-10,13-14,22-23H,4-8,11-12H2,1-3H3,(H,20,25)/t14-/m0/s1
InChIKeyZTIQYLBPYVBPSS-AWEZNQCLSA-N
MW414.52 g/mol
LogP3.06
Rot. Bonds7

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

(2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 90954906) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID90954906
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC1CCCCC1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C19H30N2O6S/c1-19(2,3)26-18(25)20-14(12-28-11-13-7-5-4-6-8-13)17(24)27-21-15(22)9-10-16(21)23/h9-10,13-14,22-23H,4-8,11-12H2,1-3H3,(H,20,25)/t14-/m0/s1
InChIKeyZTIQYLBPYVBPSS-AWEZNQCLSA-N
XLogP3.06
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53991653
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025288
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025289
3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 54106765
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54285820
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 54288179
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54292447
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54320864

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 90954906) is (2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CSCC1CCCCC1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZTIQYLBPYVBPSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-19(2,3)26-18(25)20-14(12-28-11-13-7-5-4-6-8-13)17(24)27-21-15(22)9-10-16(21)23/h9-10,13-14,22-23H,4-8,11-12H2,1-3H3,(H,20,25)/t14-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2,5-dihydroxypyrrol-1-yl) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 414.52 g/mol, XLogP of 3.06, 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) (2R)-3-(cyclohexylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 90954906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).