(2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid

C13H16N4O7 — CID 175377936

IUPAC(2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H16N4O7/c1-6(12(22)16-7(13(23)24)4-8(14)18)15-9(19)5-17-10(20)2-3-11(17)21/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,19)(H,16,22)(H,23,24)/t6-,7-/m0/s1
InChIKeyKATDBLYSQPFEHT-BQBZGAKWSA-N
MW340.29 g/mol
LogP-3.14
Rot. Bonds8

About (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 175377936) has the molecular formula C13H16N4O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID175377936
Molecular FormulaC13H16N4O7
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC Name(2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H16N4O7/c1-6(12(22)16-7(13(23)24)4-8(14)18)15-9(19)5-17-10(20)2-3-11(17)21/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,19)(H,16,22)(H,23,24)/t6-,7-/m0/s1
InChIKeyKATDBLYSQPFEHT-BQBZGAKWSA-N
XLogP-3.14
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic 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)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 175377936) is (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KATDBLYSQPFEHT-BQBZGAKWSA-N. The full InChI is InChI=1S/C13H16N4O7/c1-6(12(22)16-7(13(23)24)4-8(14)18)15-9(19)5-17-10(20)2-3-11(17)21/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,19)(H,16,22)(H,23,24)/t6-,7-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 340.29 g/mol, XLogP of -3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175377936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).