(2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid

C11H15N3O5 — CID 146637955

IUPAC(2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid
SMILESNC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c12-6-7(11(18)19)13-8(15)2-1-5-14-9(16)3-4-10(14)17/h3-4,7H,1-2,5-6,12H2,(H,13,15)(H,18,19)/t7-/m0/s1
InChIKeyKAOURLZDBXQIJO-ZETCQYMHSA-N
MW269.26 g/mol
LogP-1.78
Rot. Bonds7

About (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid

(2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid (PubChem CID 146637955) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid
PubChem CID146637955
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name(2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid
SMILESNC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c12-6-7(11(18)19)13-8(15)2-1-5-14-9(16)3-4-10(14)17/h3-4,7H,1-2,5-6,12H2,(H,13,15)(H,18,19)/t7-/m0/s1
InChIKeyKAOURLZDBXQIJO-ZETCQYMHSA-N
XLogP-1.78
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid?
The IUPAC name of (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid (CID 146637955) is (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid is NC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid?
The InChIKey is KAOURLZDBXQIJO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15N3O5/c12-6-7(11(18)19)13-8(15)2-1-5-14-9(16)3-4-10(14)17/h3-4,7H,1-2,5-6,12H2,(H,13,15)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid?
(2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 146637955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).