2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C14H14N2O5 — CID 82780601

IUPAC2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-21-12(17)7-6-11(14(19)20)16-13(18)10-4-2-9(8-15)3-5-10/h2-5,11H,6-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyTZFKOZBJDSMUIR-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.69
Rot. Bonds6

About 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 82780601) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID82780601
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-21-12(17)7-6-11(14(19)20)16-13(18)10-4-2-9(8-15)3-5-10/h2-5,11H,6-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyTZFKOZBJDSMUIR-UHFFFAOYSA-N
XLogP0.69
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
(2R)-5-methoxy-2-[(6-methoxypyridine-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820810
(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824128
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 82780601) is 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is TZFKOZBJDSMUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-21-12(17)7-6-11(14(19)20)16-13(18)10-4-2-9(8-15)3-5-10/h2-5,11H,6-7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82780601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).