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

C15H19N5O8 — CID 145216208

IUPAC4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CNC(=O)CN1C(=O)C=CC1=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C15H19N5O8/c1-7(14(26)19-8(15(27)28)4-9(16)21)18-10(22)5-17-11(23)6-20-12(24)2-3-13(20)25/h2-3,7-8H,4-6H2,1H3,(H2,16,21)(H,17,23)(H,18,22)(H,19,26)(H,27,28)
InChIKeyNXJMSBCHOSHUIU-UHFFFAOYSA-N
MW397.34 g/mol
LogP-4.02
Rot. Bonds10

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

4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 145216208) has the molecular formula C15H19N5O8 and a molecular weight of 397.34 g/mol. Its IUPAC name is 4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID145216208
Molecular FormulaC15H19N5O8
Molecular Weight397.34 g/mol
Exact Mass397.12
IUPAC Name4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CNC(=O)CN1C(=O)C=CC1=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C15H19N5O8/c1-7(14(26)19-8(15(27)28)4-9(16)21)18-10(22)5-17-11(23)6-20-12(24)2-3-13(20)25/h2-3,7-8H,4-6H2,1H3,(H2,16,21)(H,17,23)(H,18,22)(H,19,26)(H,27,28)
InChIKeyNXJMSBCHOSHUIU-UHFFFAOYSA-N
XLogP-4.02
TPSA205.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 5-4.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid (CID 145216208) is 4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid is CC(NC(=O)CNC(=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-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is NXJMSBCHOSHUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O8/c1-7(14(26)19-8(15(27)28)4-9(16)21)18-10(22)5-17-11(23)6-20-12(24)2-3-13(20)25/h2-3,7-8H,4-6H2,1H3,(H2,16,21)(H,17,23)(H,18,22)(H,19,26)(H,27,28).
What are the key properties of 4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid?
4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 397.34 g/mol, XLogP of -4.02, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 145216208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).