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

C25H45NO7 — CID 71593287

IUPAC4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(27)26-25(18-15-22(28)29,19-16-23(30)31)20-17-24(32)33/h2-20H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyMVPHTHDXATZHNY-UHFFFAOYSA-N
MW471.64 g/mol
LogP5.53
Rot. Bonds23

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

4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid (PubChem CID 71593287) has the molecular formula C25H45NO7 and a molecular weight of 471.64 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid
PubChem CID71593287
Molecular FormulaC25H45NO7
Molecular Weight471.64 g/mol
Exact Mass471.32
IUPAC Name4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(27)26-25(18-15-22(28)29,19-16-23(30)31)20-17-24(32)33/h2-20H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyMVPHTHDXATZHNY-UHFFFAOYSA-N
XLogP5.53
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.53
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-(pentadecanoylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid (CID 71593287) is 4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid is CCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid?
The InChIKey is MVPHTHDXATZHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(27)26-25(18-15-22(28)29,19-16-23(30)31)20-17-24(32)33/h2-20H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid has a molecular weight of 471.64 g/mol, XLogP of 5.53, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid is sourced from PubChem (CID 71593287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).