2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid

C13H17N3O5 — CID 91133850

IUPAC2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)C1=CCCC=C1
InChIInChI=1S/C13H17N3O5/c17-10(15-8-12(19)20)6-14-11(18)7-16-13(21)9-4-2-1-3-5-9/h2,4-5H,1,3,6-8H2,(H,14,18)(H,15,17)(H,16,21)(H,19,20)
InChIKeyRCPDBLUXBZKSOU-UHFFFAOYSA-N
MW295.30 g/mol
LogP-1.30
Rot. Bonds7

About 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid (PubChem CID 91133850) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid
PubChem CID91133850
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)C1=CCCC=C1
InChIInChI=1S/C13H17N3O5/c17-10(15-8-12(19)20)6-14-11(18)7-16-13(21)9-4-2-1-3-5-9/h2,4-5H,1,3,6-8H2,(H,14,18)(H,15,17)(H,16,21)(H,19,20)
InChIKeyRCPDBLUXBZKSOU-UHFFFAOYSA-N
XLogP-1.30
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[(4-Aminocyclohexa-1,5-diene-1-carbonyl)amino]acetic acid
CID 19108299
2-[(2-Aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid
CID 54146671
3-(2-aminopropanoylamino)-N-propylcyclohexa-1,5-diene-1-carboxamide;2,2,2-trifluoroacetic acid
CID 70584959
3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid
CID 177166223
2-[(3-Methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid
CID 54309594
p-Hydroxy p-hydroxy hippuric acid
CID 129729917
N-[(E,E)-4-ethyl-2,4-hexadienoyl]glycine
CID 14329788
2-[(3-Aminocyclohexa-1,5-diene-1-carbonyl)amino]propanoic acid;hydrochloride
CID 20375723
2-[(3-Aminocyclohexa-1,5-diene-1-carbonyl)amino]propanoic acid
CID 20375724
(2S)-2-[(3-aminocyclohexa-1,5-diene-1-carbonyl)amino]propanoic acid
CID 53749515
2-(4-Ethylhexa-2,4-dienoylamino)acetic acid
CID 53984813
2-(Cyclohexa-1,5-diene-1-carbonylamino)acetic acid
CID 54330451

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid (CID 91133850) is 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CNC(=O)C1=CCCC=C1.
What is the InChIKey of 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is RCPDBLUXBZKSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-10(15-8-12(19)20)6-14-11(18)7-16-13(21)9-4-2-1-3-5-9/h2,4-5H,1,3,6-8H2,(H,14,18)(H,15,17)(H,16,21)(H,19,20).
What are the key properties of 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 295.30 g/mol, XLogP of -1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 91133850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).