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

C34H63NO8 — CID 54580320

IUPAC4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C34H63NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-43-33(42)35-34(26-23-30(36)37,27-24-31(38)39)28-25-32(40)41/h2-29H2,1H3,(H,35,42)(H,36,37)(H,38,39)(H,40,41)
InChIKeySOULLJQNUPRHHJ-UHFFFAOYSA-N
MW613.88 g/mol
LogP9.26
Rot. Bonds32

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

4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid (PubChem CID 54580320) has the molecular formula C34H63NO8 and a molecular weight of 613.88 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid
PubChem CID54580320
Molecular FormulaC34H63NO8
Molecular Weight613.88 g/mol
Exact Mass613.46
IUPAC Name4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C34H63NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-43-33(42)35-34(26-23-30(36)37,27-24-31(38)39)28-25-32(40)41/h2-29H2,1H3,(H,35,42)(H,36,37)(H,38,39)(H,40,41)
InChIKeySOULLJQNUPRHHJ-UHFFFAOYSA-N
XLogP9.26
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.88
LogP ≤ 59.26
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid (CID 54580320) is 4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid is CCCCCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid?
The InChIKey is SOULLJQNUPRHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-43-33(42)35-34(26-23-30(36)37,27-24-31(38)39)28-25-32(40)41/h2-29H2,1H3,(H,35,42)(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid has a molecular weight of 613.88 g/mol, XLogP of 9.26, 32 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(tricosoxycarbonylamino)heptanedioic acid is sourced from PubChem (CID 54580320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).