(2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate

C13H20N2O5S — CID 90900058

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate
SMILESCC(C)NC(=O)CCSCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H20N2O5S/c1-9(2)14-10(16)5-7-21-8-6-13(19)20-15-11(17)3-4-12(15)18/h3-4,9,17-18H,5-8H2,1-2H3,(H,14,16)
InChIKeyONYOQJLEAVRMJM-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.89
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate

(2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate (PubChem CID 90900058) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate
PubChem CID90900058
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate
SMILESCC(C)NC(=O)CCSCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H20N2O5S/c1-9(2)14-10(16)5-7-21-8-6-13(19)20-15-11(17)3-4-12(15)18/h3-4,9,17-18H,5-8H2,1-2H3,(H,14,16)
InChIKeyONYOQJLEAVRMJM-UHFFFAOYSA-N
XLogP0.89
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
CID 54307670
(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-bromoacetyl)amino]propanoate
CID 53685413
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]butanoate
CID 53697571
(2S)-4-(2,5-dihydroxypyrrol-1-yl)-N-(3-oxo-1-sulfanylbutan-2-yl)-2-sulfanylbutanamide
CID 53841332
(2R)-2-amino-3-(2,5-dihydroxypyrrol-1-yl)sulfanylpropanoic acid
CID 53878053

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate (CID 90900058) is (2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate is CC(C)NC(=O)CCSCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate?
The InChIKey is ONYOQJLEAVRMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9(2)14-10(16)5-7-21-8-6-13(19)20-15-11(17)3-4-12(15)18/h3-4,9,17-18H,5-8H2,1-2H3,(H,14,16).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate has a molecular weight of 316.38 g/mol, XLogP of 0.89, 8 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-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate is sourced from PubChem (CID 90900058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).