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

C13H16N4O7 — CID 175377937

IUPAC4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(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)
InChIKeyKATDBLYSQPFEHT-UHFFFAOYSA-N
MW340.29 g/mol
LogP-3.14
Rot. Bonds8

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

4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 175377937) has the molecular formula C13H16N4O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID175377937
Molecular FormulaC13H16N4O7
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC Name4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(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)
InChIKeyKATDBLYSQPFEHT-UHFFFAOYSA-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'}

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Related Compounds

(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
CID 158301814
4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 130469407
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 155586146
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 160909371
4-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18485124
2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18484796
(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
CID 95048788
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 164901946
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid (CID 175377937) is 4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid is CC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is KATDBLYSQPFEHT-UHFFFAOYSA-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).
What are the key properties of 4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid?
4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-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 4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 175377937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).