(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid

C7H8N2O4 — CID 118890986

IUPAC(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESNC[C@@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C7H8N2O4/c8-3-4(7(12)13)9-5(10)1-2-6(9)11/h1-2,4H,3,8H2,(H,12,13)/t4-/m0/s1
InChIKeyNMOBBBBXCMOFBZ-BYPYZUCNSA-N
MW184.15 g/mol
LogP-1.68
Rot. Bonds3

About (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid

(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 118890986) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID118890986
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid
SMILESNC[C@@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C7H8N2O4/c8-3-4(7(12)13)9-5(10)1-2-6(9)11/h1-2,4H,3,8H2,(H,12,13)/t4-/m0/s1
InChIKeyNMOBBBBXCMOFBZ-BYPYZUCNSA-N
XLogP-1.68
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Antibiotic A 19009
CID 6439822
3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
CID 6439892
N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid
CID 46926286
Maleimidodiaminopropionic acid
CID 118310026
(2R)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid
CID 155426055
(2S)-2-amino-3-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]propanoic acid
CID 155426257
2-[[2-(2,5-Dioxopyrrol-1-yl)acetyl]amino]acetic acid
CID 43635891
2-[[2-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 70915013
2-Amino-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 84033284
3-Amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 89910577
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 90457244
(2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 101599808

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid (CID 118890986) is (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid is NC[C@@H](C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is NMOBBBBXCMOFBZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8N2O4/c8-3-4(7(12)13)9-5(10)1-2-6(9)11/h1-2,4H,3,8H2,(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid?
(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 184.15 g/mol, XLogP of -1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 118890986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).