2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid

C9H9NO3 — CID 54309594

IUPAC2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid
SMILESC=C1C=CC(C(=O)NCC(=O)O)=C1
InChIInChI=1S/C9H9NO3/c1-6-2-3-7(4-6)9(13)10-5-8(11)12/h2-4H,1,5H2,(H,10,13)(H,11,12)
InChIKeySJYWWJLZMDXYGL-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.24
Rot. Bonds3

About 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid

2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid (PubChem CID 54309594) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid
PubChem CID54309594
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid
SMILESC=C1C=CC(C(=O)NCC(=O)O)=C1
InChIInChI=1S/C9H9NO3/c1-6-2-3-7(4-6)9(13)10-5-8(11)12/h2-4H,1,5H2,(H,10,13)(H,11,12)
InChIKeySJYWWJLZMDXYGL-UHFFFAOYSA-N
XLogP0.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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
2-[[2-[[2-(Cyclohexa-1,5-diene-1-carbonylamino)acetyl]amino]acetyl]amino]acetic acid
CID 91133850
p-Hydroxy p-hydroxy hippuric acid
CID 129729917
Octadienoylglycine
CID 129822189
2,4-Octadienoylglycine
CID 131802967
2,5-Octadienoylglycine
CID 131802968
3,5-Octadienoylglycine
CID 131802972
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid (CID 54309594) is 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid is C=C1C=CC(C(=O)NCC(=O)O)=C1.
What is the InChIKey of 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid?
The InChIKey is SJYWWJLZMDXYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-2-3-7(4-6)9(13)10-5-8(11)12/h2-4H,1,5H2,(H,10,13)(H,11,12).
What are the key properties of 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid?
2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid has a molecular weight of 179.17 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 54309594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).