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

C31H57NO8 — CID 44572433

IUPAC4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C31H57NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-40-30(39)32-31(23-20-27(33)34,24-21-28(35)36)25-22-29(37)38/h2-26H2,1H3,(H,32,39)(H,33,34)(H,35,36)(H,37,38)
InChIKeyACOZMMZMLTXKRY-UHFFFAOYSA-N
MW571.80 g/mol
LogP8.09
Rot. Bonds29

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

4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid (PubChem CID 44572433) has the molecular formula C31H57NO8 and a molecular weight of 571.80 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid
PubChem CID44572433
Molecular FormulaC31H57NO8
Molecular Weight571.80 g/mol
Exact Mass571.41
IUPAC Name4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C31H57NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-40-30(39)32-31(23-20-27(33)34,24-21-28(35)36)25-22-29(37)38/h2-26H2,1H3,(H,32,39)(H,33,34)(H,35,36)(H,37,38)
InChIKeyACOZMMZMLTXKRY-UHFFFAOYSA-N
XLogP8.09
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.80
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44572387
CID 44572387
CID 56990247
CID 56990247
CID 16129237
CID 16129237
CID 44572213
CID 44572213
CID 44572214
CID 44572214
CID 44572386
CID 44572386
CID 44572388
CID 44572388
CID 44572389
CID 44572389
CID 44572432
CID 44572432
CID 44572434
CID 44572434
CID 54580320
CID 54580320
CID 54582341
CID 54582341

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid (CID 44572433) is 4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid?
The InChIKey is ACOZMMZMLTXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-40-30(39)32-31(23-20-27(33)34,24-21-28(35)36)25-22-29(37)38/h2-26H2,1H3,(H,32,39)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid has a molecular weight of 571.80 g/mol, XLogP of 8.09, 29 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(icosoxycarbonylamino)heptanedioic acid is sourced from PubChem (CID 44572433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).