(2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate

C14H22N2O7 — CID 91028593

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate
SMILESCOCCOC(=O)N[C@@H](CC(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H22N2O7/c1-9(2)8-10(15-14(20)22-7-6-21-3)13(19)23-16-11(17)4-5-12(16)18/h4-5,9-10,17-18H,6-8H2,1-3H3,(H,15,20)/t10-/m0/s1
InChIKeyTZIBWAWVKFDOJT-JTQLQIEISA-N
MW330.34 g/mol
LogP0.64
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate (PubChem CID 91028593) has the molecular formula C14H22N2O7 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate
PubChem CID91028593
Molecular FormulaC14H22N2O7
Molecular Weight330.34 g/mol
Exact Mass330.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate
SMILESCOCCOC(=O)N[C@@H](CC(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H22N2O7/c1-9(2)8-10(15-14(20)22-7-6-21-3)13(19)23-16-11(17)4-5-12(16)18/h4-5,9-10,17-18H,6-8H2,1-3H3,(H,15,20)/t10-/m0/s1
InChIKeyTZIBWAWVKFDOJT-JTQLQIEISA-N
XLogP0.64
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate (CID 91028593) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate is COCCOC(=O)N[C@@H](CC(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate?
The InChIKey is TZIBWAWVKFDOJT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O7/c1-9(2)8-10(15-14(20)22-7-6-21-3)13(19)23-16-11(17)4-5-12(16)18/h4-5,9-10,17-18H,6-8H2,1-3H3,(H,15,20)/t10-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate has a molecular weight of 330.34 g/mol, XLogP of 0.64, 8 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)-2-(2-methoxyethoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 91028593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).