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

C17H26N2O8S — CID 57319929

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CSC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H26N2O8S/c1-16(2,3)25-14(23)18-10(9-28-15(24)26-17(4,5)6)13(22)27-19-11(20)7-8-12(19)21/h7-8,10,20-21H,9H2,1-6H3,(H,18,23)/t10-/m1/s1
InChIKeyGPRKXDFRKPNRMF-SNVBAGLBSA-N
MW418.47 g/mol
LogP2.42
Rot. Bonds5

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

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate (PubChem CID 57319929) has the molecular formula C17H26N2O8S and a molecular weight of 418.47 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
PubChem CID57319929
Molecular FormulaC17H26N2O8S
Molecular Weight418.47 g/mol
Exact Mass418.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CSC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H26N2O8S/c1-16(2,3)25-14(23)18-10(9-28-15(24)26-17(4,5)6)13(22)27-19-11(20)7-8-12(19)21/h7-8,10,20-21H,9H2,1-6H3,(H,18,23)/t10-/m1/s1
InChIKeyGPRKXDFRKPNRMF-SNVBAGLBSA-N
XLogP2.42
TPSA136.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate (CID 57319929) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate is CC(C)(C)OC(=O)N[C@H](CSC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate?
The InChIKey is GPRKXDFRKPNRMF-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H26N2O8S/c1-16(2,3)25-14(23)18-10(9-28-15(24)26-17(4,5)6)13(22)27-19-11(20)7-8-12(19)21/h7-8,10,20-21H,9H2,1-6H3,(H,18,23)/t10-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate has a molecular weight of 418.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate is sourced from PubChem (CID 57319929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).