(2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid

C10H15NO4 — CID 123541170

IUPAC(2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C10H15NO4/c1-3-6(2)9(10(14)15)11-7(12)4-5-8(11)13/h4-6,9,12-13H,3H2,1-2H3,(H,14,15)/t6-,9-/m0/s1
InChIKeyGKJIMZCAEHLWPG-RCOVLWMOSA-N
MW213.23 g/mol
LogP1.57
Rot. Bonds4

About (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid

(2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid (PubChem CID 123541170) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid
PubChem CID123541170
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C10H15NO4/c1-3-6(2)9(10(14)15)11-7(12)4-5-8(11)13/h4-6,9,12-13H,3H2,1-2H3,(H,14,15)/t6-,9-/m0/s1
InChIKeyGKJIMZCAEHLWPG-RCOVLWMOSA-N
XLogP1.57
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
(2S)-5-(diaminomethylideneamino)-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 123914070
2-[2-(2,5-Dihydroxypyrrol-1-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 53913406
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53638151
1-(2,5-Dihydroxypyrrol-1-yl)hexane-2,5-dione
CID 53664471
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid (CID 123541170) is (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)n1c(O)ccc1O.
What is the InChIKey of (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid?
The InChIKey is GKJIMZCAEHLWPG-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-6(2)9(10(14)15)11-7(12)4-5-8(11)13/h4-6,9,12-13H,3H2,1-2H3,(H,14,15)/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid?
(2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid has a molecular weight of 213.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid is sourced from PubChem (CID 123541170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).