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

C17H16N4O10 — CID 155088917

IUPAC3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)O)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C17H16N4O10/c22-10-1-2-11(23)18(10)7-14(26)20(6-5-16(28)29)21(9-17(30)31)15(27)8-19-12(24)3-4-13(19)25/h1-4H,5-9H2,(H,28,29)(H,30,31)
InChIKeyDQJOYKDSHIAKJE-UHFFFAOYSA-N
MW436.33 g/mol
LogP-3.03
Rot. Bonds9

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

3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid (PubChem CID 155088917) has the molecular formula C17H16N4O10 and a molecular weight of 436.33 g/mol. Its IUPAC name is 3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
PubChem CID155088917
Molecular FormulaC17H16N4O10
Molecular Weight436.33 g/mol
Exact Mass436.09
IUPAC Name3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)O)C(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C17H16N4O10/c22-10-1-2-11(23)18(10)7-14(26)20(6-5-16(28)29)21(9-17(30)31)15(27)8-19-12(24)3-4-13(19)25/h1-4H,5-9H2,(H,28,29)(H,30,31)
InChIKeyDQJOYKDSHIAKJE-UHFFFAOYSA-N
XLogP-3.03
TPSA189.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 5-3.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7-Bis(carboxymethyl)-10-[2-[(2,5-dioxopyrrol-1-yl)-ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 117970059
3-[[2-Carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
CID 118483293
(2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid
CID 118483296
2-[[Carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
CID 147909398
2-[[2-(2,5-Dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid
CID 155607014
Carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid
CID 161113150

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid (CID 155088917) is 3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid is O=C(O)CCN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)O)C(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is DQJOYKDSHIAKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O10/c22-10-1-2-11(23)18(10)7-14(26)20(6-5-16(28)29)21(9-17(30)31)15(27)8-19-12(24)3-4-13(19)25/h1-4H,5-9H2,(H,28,29)(H,30,31).
What are the key properties of 3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?
3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 436.33 g/mol, XLogP of -3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 155088917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).