2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid

C14H14N2O5 — CID 82179024

IUPAC2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid
SMILESN#CCc1cccc(C(=O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H14N2O5/c15-7-6-9-2-1-3-10(8-9)13(19)16-11(14(20)21)4-5-12(17)18/h1-3,8,11H,4-6H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyZBGUXZNBZIPLIO-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.80
Rot. Bonds7

About 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid

2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid (PubChem CID 82179024) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid
PubChem CID82179024
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid
SMILESN#CCc1cccc(C(=O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H14N2O5/c15-7-6-9-2-1-3-10(8-9)13(19)16-11(14(20)21)4-5-12(17)18/h1-3,8,11H,4-6H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyZBGUXZNBZIPLIO-UHFFFAOYSA-N
XLogP0.80
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907
3-(cyanomethyl)benzohydrazide
CID 68715824
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
(2R)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 107829854
(2S)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 61144055
2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242361
3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid (CID 82179024) is 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid is N#CCc1cccc(C(=O)NC(CCC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid?
The InChIKey is ZBGUXZNBZIPLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c15-7-6-9-2-1-3-10(8-9)13(19)16-11(14(20)21)4-5-12(17)18/h1-3,8,11H,4-6H2,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid?
2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid has a molecular weight of 290.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 82179024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).