4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid

C20H25NO8 — CID 118885779

IUPAC4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C20H25NO8/c22-15(14-4-2-1-3-5-14)6-7-16(23)21-20(11-8-17(24)25,12-9-18(26)27)13-10-19(28)29/h1-5H,6-13H2,(H,21,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyGWWVHBXAJSCAMQ-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.10
Rot. Bonds14

About 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid

4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid (PubChem CID 118885779) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid
PubChem CID118885779
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C20H25NO8/c22-15(14-4-2-1-3-5-14)6-7-16(23)21-20(11-8-17(24)25,12-9-18(26)27)13-10-19(28)29/h1-5H,6-13H2,(H,21,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyGWWVHBXAJSCAMQ-UHFFFAOYSA-N
XLogP2.10
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid (CID 118885779) is 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid is O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid?
The InChIKey is GWWVHBXAJSCAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO8/c22-15(14-4-2-1-3-5-14)6-7-16(23)21-20(11-8-17(24)25,12-9-18(26)27)13-10-19(28)29/h1-5H,6-13H2,(H,21,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid?
4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid has a molecular weight of 407.42 g/mol, XLogP of 2.10, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-[(4-oxo-4-phenylbutanoyl)amino]heptanedioic acid is sourced from PubChem (CID 118885779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).