(2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid

C23H31N3O6 — CID 178156678

IUPAC(2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid
SMILESCCOc1c(Nc2ccc(C(=O)N[C@](CCCCN)(C(=O)O)C(C)(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C23H31N3O6/c1-5-32-19-16(17(27)18(19)28)25-15-10-8-14(9-11-15)20(29)26-23(21(30)31,22(2,3)4)12-6-7-13-24/h8-11,25H,5-7,12-13,24H2,1-4H3,(H,26,29)(H,30,31)/t23-/m1/s1
InChIKeyIVTKAAIYYYKKHV-HSZRJFAPSA-N
MW445.52 g/mol
LogP2.15
Rot. Bonds11

About (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid

(2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid (PubChem CID 178156678) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid
PubChem CID178156678
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name(2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid
SMILESCCOc1c(Nc2ccc(C(=O)N[C@](CCCCN)(C(=O)O)C(C)(C)C)cc2)c(=O)c1=O
InChIInChI=1S/C23H31N3O6/c1-5-32-19-16(17(27)18(19)28)25-15-10-8-14(9-11-15)20(29)26-23(21(30)31,22(2,3)4)12-6-7-13-24/h8-11,25H,5-7,12-13,24H2,1-4H3,(H,26,29)(H,30,31)/t23-/m1/s1
InChIKeyIVTKAAIYYYKKHV-HSZRJFAPSA-N
XLogP2.15
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(4-bromoanilino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 10517998
3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione
CID 20950383
(2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid
CID 178156715
3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10680319
3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 46845356
(2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid
CID 57307471
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid
CID 108807858
3-[4-[(4-ethoxyphenyl)carbamoyl]phenoxy]-2,2-dimethylpropanoic acid
CID 20994472
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 126459405
2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile
CID 11118724
dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 12043858

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid (CID 178156678) is (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid is CCOc1c(Nc2ccc(C(=O)N[C@](CCCCN)(C(=O)O)C(C)(C)C)cc2)c(=O)c1=O.
What is the InChIKey of (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid?
The InChIKey is IVTKAAIYYYKKHV-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-5-32-19-16(17(27)18(19)28)25-15-10-8-14(9-11-15)20(29)26-23(21(30)31,22(2,3)4)12-6-7-13-24/h8-11,25H,5-7,12-13,24H2,1-4H3,(H,26,29)(H,30,31)/t23-/m1/s1.
What are the key properties of (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid?
(2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid has a molecular weight of 445.52 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-tert-butyl-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 178156678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).