3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate

C15H24N2O5 — CID 91338410

IUPAC3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate
SMILESCCCCC(=O)NCC(=O)OCCCn1c(O)cc(C)c1O
InChIInChI=1S/C15H24N2O5/c1-3-4-6-12(18)16-10-14(20)22-8-5-7-17-13(19)9-11(2)15(17)21/h9,19,21H,3-8,10H2,1-2H3,(H,16,18)
InChIKeyRYMACENWJSGYED-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.45
Rot. Bonds9

About 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate

3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate (PubChem CID 91338410) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate.

Molecular Properties

Compound Name3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate
PubChem CID91338410
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate
SMILESCCCCC(=O)NCC(=O)OCCCn1c(O)cc(C)c1O
InChIInChI=1S/C15H24N2O5/c1-3-4-6-12(18)16-10-14(20)22-8-5-7-17-13(19)9-11(2)15(17)21/h9,19,21H,3-8,10H2,1-2H3,(H,16,18)
InChIKeyRYMACENWJSGYED-UHFFFAOYSA-N
XLogP1.45
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
N'-[(2,5-dihydroxy-1-methylpyrrol-3-yl)methyl]-N,N-bis(2-hydroxyethyl)-2-methylbutanediamide
CID 54131664
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-propylpropanamide
CID 90740310
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-(6-oxoheptyl)propanamide
CID 90809410
N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
CID 90823851
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]ethyl]propanamide
CID 91000341
5-(2,5-dihydroxypyrrol-1-yl)-N-(3-methoxypropyl)-5-oxopentanamide
CID 91018453
2-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N'-(2-hydroxyethyl)-N-methylbutanediamide
CID 91082899
4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-methylbutanamide
CID 91091349
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)-4-methylpentanoate
CID 91143406
(3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 91236424
6-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-methylhexanamide
CID 91261605

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate?
The IUPAC name of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate (CID 91338410) is 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate.
What is the SMILES notation for 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate?
The canonical SMILES for 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate is CCCCC(=O)NCC(=O)OCCCn1c(O)cc(C)c1O.
What is the InChIKey of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate?
The InChIKey is RYMACENWJSGYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-3-4-6-12(18)16-10-14(20)22-8-5-7-17-13(19)9-11(2)15(17)21/h9,19,21H,3-8,10H2,1-2H3,(H,16,18).
What are the key properties of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate?
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate has a molecular weight of 312.37 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propyl 2-(pentanoylamino)acetate is sourced from PubChem (CID 91338410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).