2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid

C12H15NO9 — CID 90846201

IUPAC2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid
SMILESO=C(O)CC(OCC[C@@H](C(=O)O)n1c(O)ccc1O)C(=O)O
InChIInChI=1S/C12H15NO9/c14-8-1-2-9(15)13(8)6(11(18)19)3-4-22-7(12(20)21)5-10(16)17/h1-2,6-7,14-15H,3-5H2,(H,16,17)(H,18,19)(H,20,21)/t6-,7?/m0/s1
InChIKeyPWPOINSFGMTIIM-PKPIPKONSA-N
MW317.25 g/mol
LogP-0.14
Rot. Bonds9

About 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid

2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid (PubChem CID 90846201) has the molecular formula C12H15NO9 and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid.

Molecular Properties

Compound Name2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid
PubChem CID90846201
Molecular FormulaC12H15NO9
Molecular Weight317.25 g/mol
Exact Mass317.07
IUPAC Name2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid
SMILESO=C(O)CC(OCC[C@@H](C(=O)O)n1c(O)ccc1O)C(=O)O
InChIInChI=1S/C12H15NO9/c14-8-1-2-9(15)13(8)6(11(18)19)3-4-22-7(12(20)21)5-10(16)17/h1-2,6-7,14-15H,3-5H2,(H,16,17)(H,18,19)(H,20,21)/t6-,7?/m0/s1
InChIKeyPWPOINSFGMTIIM-PKPIPKONSA-N
XLogP-0.14
TPSA166.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 53924939
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 54193058
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-Acetyloxy-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 53657203
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-hydroxypropanoic acid
CID 53729060
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxybutanoic acid
CID 53877717
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-2-methoxypropanoic acid
CID 53882026
3-(2,5-Dihydroxypyrrol-1-yl)-2-methoxypropanoic acid
CID 54096059
2-(2,5-Dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate
CID 54243762
(5S)-5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 90685201
4-(2,5-Dihydroxypyrrol-1-yl)-2-hydroxybutanoic acid
CID 90755823
Dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate
CID 90929767

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid?
The IUPAC name of 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid (CID 90846201) is 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid.
What is the SMILES notation for 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid?
The canonical SMILES for 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid is O=C(O)CC(OCC[C@@H](C(=O)O)n1c(O)ccc1O)C(=O)O.
What is the InChIKey of 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid?
The InChIKey is PWPOINSFGMTIIM-PKPIPKONSA-N. The full InChI is InChI=1S/C12H15NO9/c14-8-1-2-9(15)13(8)6(11(18)19)3-4-22-7(12(20)21)5-10(16)17/h1-2,6-7,14-15H,3-5H2,(H,16,17)(H,18,19)(H,20,21)/t6-,7?/m0/s1.
What are the key properties of 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid?
2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid has a molecular weight of 317.25 g/mol, XLogP of -0.14, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid is sourced from PubChem (CID 90846201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).