4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid

C33H61NO7 — CID 54583326

IUPAC4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C33H61NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(35)34-33(26-23-30(36)37,27-24-31(38)39)28-25-32(40)41/h2-28H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKeyCYXXAPIMVSMANQ-UHFFFAOYSA-N
MW583.85 g/mol
LogP8.65
Rot. Bonds31

About 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid

4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid (PubChem CID 54583326) has the molecular formula C33H61NO7 and a molecular weight of 583.85 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid
PubChem CID54583326
Molecular FormulaC33H61NO7
Molecular Weight583.85 g/mol
Exact Mass583.44
IUPAC Name4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C33H61NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(35)34-33(26-23-30(36)37,27-24-31(38)39)28-25-32(40)41/h2-28H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKeyCYXXAPIMVSMANQ-UHFFFAOYSA-N
XLogP8.65
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.85
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid (CID 54583326) is 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid?
The InChIKey is CYXXAPIMVSMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(35)34-33(26-23-30(36)37,27-24-31(38)39)28-25-32(40)41/h2-28H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid has a molecular weight of 583.85 g/mol, XLogP of 8.65, 31 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(tricosanoylamino)heptanedioic acid is sourced from PubChem (CID 54583326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).