(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid

C8H8N2O6 — CID 175430789

IUPAC(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C8H8N2O6/c11-5-1-2-6(12)10(5)9-4(8(15)16)3-7(13)14/h1-2,4,9H,3H2,(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyKPEPRNRPUSTCPX-BYPYZUCNSA-N
MW228.16 g/mol
LogP-1.66
Rot. Bonds5

About (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid

(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid (PubChem CID 175430789) has the molecular formula C8H8N2O6 and a molecular weight of 228.16 g/mol. Its IUPAC name is (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid
PubChem CID175430789
Molecular FormulaC8H8N2O6
Molecular Weight228.16 g/mol
Exact Mass228.04
IUPAC Name(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C8H8N2O6/c11-5-1-2-6(12)10(5)9-4(8(15)16)3-7(13)14/h1-2,4,9H,3H2,(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyKPEPRNRPUSTCPX-BYPYZUCNSA-N
XLogP-1.66
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid (CID 175430789) is (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid is O=C(O)C[C@H](NN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid?
The InChIKey is KPEPRNRPUSTCPX-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8N2O6/c11-5-1-2-6(12)10(5)9-4(8(15)16)3-7(13)14/h1-2,4,9H,3H2,(H,13,14)(H,15,16)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid?
(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid has a molecular weight of 228.16 g/mol, XLogP of -1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dioxopyrrol-1-yl)amino]butanedioic acid is sourced from PubChem (CID 175430789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).