2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid

C22H30N2O5 — CID 89307220

IUPAC2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid
SMILESCC(C)(C)COC(=O)N1c2ccccc2C(C(N)(CC=O)C(=O)O)C2CCCC21
InChIInChI=1S/C22H30N2O5/c1-21(2,3)13-29-20(28)24-16-9-5-4-7-14(16)18(15-8-6-10-17(15)24)22(23,11-12-25)19(26)27/h4-5,7,9,12,15,17-18H,6,8,10-11,13,23H2,1-3H3,(H,26,27)
InChIKeyBJBMSRMCLOPXOR-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.31
Rot. Bonds5

About 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid

2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid (PubChem CID 89307220) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid
PubChem CID89307220
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid
SMILESCC(C)(C)COC(=O)N1c2ccccc2C(C(N)(CC=O)C(=O)O)C2CCCC21
InChIInChI=1S/C22H30N2O5/c1-21(2,3)13-29-20(28)24-16-9-5-4-7-14(16)18(15-8-6-10-17(15)24)22(23,11-12-25)19(26)27/h4-5,7,9,12,15,17-18H,6,8,10-11,13,23H2,1-3H3,(H,26,27)
InChIKeyBJBMSRMCLOPXOR-UHFFFAOYSA-N
XLogP3.31
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic 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

2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
CID 89288247
2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
CID 90116619
benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 71135089
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662
4-[cyclopropyl-[4-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136106
(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid
CID 90148200
4-[cyclopropyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methyl-4-oxobutanoic acid
CID 71136472
9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 71117650
(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 90116953
5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid
CID 71139376
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128596

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid?
The IUPAC name of 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid (CID 89307220) is 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid is CC(C)(C)COC(=O)N1c2ccccc2C(C(N)(CC=O)C(=O)O)C2CCCC21.
What is the InChIKey of 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid?
The InChIKey is BJBMSRMCLOPXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-21(2,3)13-29-20(28)24-16-9-5-4-7-14(16)18(15-8-6-10-17(15)24)22(23,11-12-25)19(26)27/h4-5,7,9,12,15,17-18H,6,8,10-11,13,23H2,1-3H3,(H,26,27).
What are the key properties of 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid?
2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid has a molecular weight of 402.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid is sourced from PubChem (CID 89307220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).