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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Related Compounds

4-oxo-N,4-diphenylbutanamide
CID 825307
4-hydroxy-6-oxo-4-phenacyl-6-phenylhexanoic acid
CID 175403925
4-[[4-amino-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 90442116
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443
4-oxo-4-[4-[(2-phenylacetyl)amino]phenyl]butanoic acid
CID 22992511
4-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 9441934
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide
CID 119569744
2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
CID 108808131
3-[(5-oxo-5-phenylpentanoyl)amino]propanoic acid
CID 108796142
4-(4-aminophenyl)-N-tert-butyl-4-oxobutanamide
CID 94267745
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423

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).