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

C31H57NO7 — CID 54586206

IUPAC4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C31H57NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)32-31(24-21-28(34)35,25-22-29(36)37)26-23-30(38)39/h2-26H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyIROFWIITUYIBFY-UHFFFAOYSA-N
MW555.80 g/mol
LogP7.87
Rot. Bonds29

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

4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid (PubChem CID 54586206) has the molecular formula C31H57NO7 and a molecular weight of 555.80 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid
PubChem CID54586206
Molecular FormulaC31H57NO7
Molecular Weight555.80 g/mol
Exact Mass555.41
IUPAC Name4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C31H57NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)32-31(24-21-28(34)35,25-22-29(36)37)26-23-30(38)39/h2-26H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyIROFWIITUYIBFY-UHFFFAOYSA-N
XLogP7.87
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 57.87
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-(henicosanoylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid (CID 54586206) is 4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid?
The InChIKey is IROFWIITUYIBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)32-31(24-21-28(34)35,25-22-29(36)37)26-23-30(38)39/h2-26H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid has a molecular weight of 555.80 g/mol, XLogP of 7.87, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(henicosanoylamino)heptanedioic acid is sourced from PubChem (CID 54586206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).