4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid

C9H11NO4 — CID 19068939

IUPAC4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)CNC1=CCC(C(=O)O)C=C1
InChIInChI=1S/C9H11NO4/c11-8(12)5-10-7-3-1-6(2-4-7)9(13)14/h1,3-4,6,10H,2,5H2,(H,11,12)(H,13,14)
InChIKeyRISYUJVRQXQJLL-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.21
Rot. Bonds4

About 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid

4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 19068939) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID19068939
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)CNC1=CCC(C(=O)O)C=C1
InChIInChI=1S/C9H11NO4/c11-8(12)5-10-7-3-1-6(2-4-7)9(13)14/h1,3-4,6,10H,2,5H2,(H,11,12)(H,13,14)
InChIKeyRISYUJVRQXQJLL-UHFFFAOYSA-N
XLogP0.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(s)-3,4-Dihydrophenylglycine
CID 21985536
2-ethyl-1H-pyridine-2-carboxylic acid
CID 21119960
2,3-dimethyl-1H-pyridine-2-carboxylic acid
CID 67684721
1,4-Bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid
CID 68808344
(1S)-4-(carboxymethylamino)-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 69104308
2-(Cyclohexa-1,5-dien-1-ylamino)propanoic acid
CID 69754559
(2S)-2-(cyclohexa-1,5-dien-1-ylamino)propanoic acid
CID 69754561
6-Tert-butyl-1,2-dihydropyridine-2-carboxylic acid
CID 118899377
5-Ethenyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
CID 124023179
2-ethenyl-1H-pyridine-2-carboxylic acid
CID 139608534
3-Amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid
CID 141136208
2-(Cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid
CID 142463417

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid (CID 19068939) is 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)CNC1=CCC(C(=O)O)C=C1.
What is the InChIKey of 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RISYUJVRQXQJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-8(12)5-10-7-3-1-6(2-4-7)9(13)14/h1,3-4,6,10H,2,5H2,(H,11,12)(H,13,14).
What are the key properties of 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 19068939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).