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

C27H49NO7 — CID 71593288

IUPAC4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C27H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(29)28-27(20-17-24(30)31,21-18-25(32)33)22-19-26(34)35/h2-22H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyBVYAQLAYWWYQNW-UHFFFAOYSA-N
MW499.69 g/mol
LogP6.31
Rot. Bonds25

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

4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid (PubChem CID 71593288) has the molecular formula C27H49NO7 and a molecular weight of 499.69 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid
PubChem CID71593288
Molecular FormulaC27H49NO7
Molecular Weight499.69 g/mol
Exact Mass499.35
IUPAC Name4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C27H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(29)28-27(20-17-24(30)31,21-18-25(32)33)22-19-26(34)35/h2-22H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyBVYAQLAYWWYQNW-UHFFFAOYSA-N
XLogP6.31
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 56.31
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-(heptadecanoylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid (CID 71593288) is 4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid is CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid?
The InChIKey is BVYAQLAYWWYQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(29)28-27(20-17-24(30)31,21-18-25(32)33)22-19-26(34)35/h2-22H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid has a molecular weight of 499.69 g/mol, XLogP of 6.31, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid is sourced from PubChem (CID 71593288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).