(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid

C9H9NO6 — CID 82679809

IUPAC(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H9NO6/c11-6-2-3-7(12)10(6)5(9(15)16)1-4-8(13)14/h2-3,5H,1,4H2,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyAXETZGPHJBWPAX-YFKPBYRVSA-N
MW227.17 g/mol
LogP-0.77
Rot. Bonds5

About (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid

(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid (PubChem CID 82679809) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
PubChem CID82679809
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H9NO6/c11-6-2-3-7(12)10(6)5(9(15)16)1-4-8(13)14/h2-3,5H,1,4H2,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyAXETZGPHJBWPAX-YFKPBYRVSA-N
XLogP-0.77
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Carboxy-acryloylamino)-pentanedioic acid
CID 14728496
(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]pentanedioic acid
CID 14728495
N-maleoyl isoleucine
CID 16790024
Maleimidocaproic acid
CID 22352954
Maleimidobutyric acid
CID 22630718
N-Acryloyl-L-glutamic acid
CID 22842573
Methyl acrylyl glutamic acid
CID 129691669
5-Oxo-1-(1-oxoallyl)-L-proline
CID 12735680
2-(2,5-Dioxopyrrol-1-yl)-4-methylpentanoic acid
CID 319939
2-(Prop-2-enoylamino)pentanedioic acid
CID 10265239
(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
CID 11564732
2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid
CID 14728494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid?
The IUPAC name of (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid (CID 82679809) is (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid?
The canonical SMILES for (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid?
The InChIKey is AXETZGPHJBWPAX-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9NO6/c11-6-2-3-7(12)10(6)5(9(15)16)1-4-8(13)14/h2-3,5H,1,4H2,(H,13,14)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid?
(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid has a molecular weight of 227.17 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid is sourced from PubChem (CID 82679809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).