3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid

C17H22N4O9 — CID 20740612

IUPAC3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN(CC(=O)NCCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H22N4O9/c22-11(18-6-3-16(27)28)9-20(10-12(23)19-7-4-17(29)30)13(24)5-8-21-14(25)1-2-15(21)26/h1-2H,3-10H2,(H,18,22)(H,19,23)(H,27,28)(H,29,30)
InChIKeyBDLBFMCTDGYQPA-UHFFFAOYSA-N
MW426.38 g/mol
LogP-2.69
Rot. Bonds13

About 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid

3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 20740612) has the molecular formula C17H22N4O9 and a molecular weight of 426.38 g/mol. Its IUPAC name is 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
PubChem CID20740612
Molecular FormulaC17H22N4O9
Molecular Weight426.38 g/mol
Exact Mass426.14
IUPAC Name3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN(CC(=O)NCCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H22N4O9/c22-11(18-6-3-16(27)28)9-20(10-12(23)19-7-4-17(29)30)13(24)5-8-21-14(25)1-2-15(21)26/h1-2H,3-10H2,(H,18,22)(H,19,23)(H,27,28)(H,29,30)
InChIKeyBDLBFMCTDGYQPA-UHFFFAOYSA-N
XLogP-2.69
TPSA190.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
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 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid (CID 20740612) is 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CN(CC(=O)NCCC(=O)O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is BDLBFMCTDGYQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O9/c22-11(18-6-3-16(27)28)9-20(10-12(23)19-7-4-17(29)30)13(24)5-8-21-14(25)1-2-15(21)26/h1-2H,3-10H2,(H,18,22)(H,19,23)(H,27,28)(H,29,30).
What are the key properties of 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid?
3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 426.38 g/mol, XLogP of -2.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(2-carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 20740612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).