ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate

C19H28N2O5 — CID 70060248

IUPACethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C[C@H](N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5/c1-5-25-17(23)11-10-16(22)21-14-8-6-13(7-9-14)12-15(20)18(24)26-19(2,3)4/h6-9,15H,5,10-12,20H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyHJTYVFHQVGHGPZ-HNNXBMFYSA-N
MW364.44 g/mol
LogP2.18
Rot. Bonds8

About ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate

ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate (PubChem CID 70060248) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate
PubChem CID70060248
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nameethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C[C@H](N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5/c1-5-25-17(23)11-10-16(22)21-14-8-6-13(7-9-14)12-15(20)18(24)26-19(2,3)4/h6-9,15H,5,10-12,20H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyHJTYVFHQVGHGPZ-HNNXBMFYSA-N
XLogP2.18
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
tert-butyl 4-[4-(2-hydroxyethyl)anilino]-4-oxobutanoate
CID 106707086
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
[2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]azanium
CID 142071263
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate (CID 70060248) is ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(C[C@H](N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate?
The InChIKey is HJTYVFHQVGHGPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-5-25-17(23)11-10-16(22)21-14-8-6-13(7-9-14)12-15(20)18(24)26-19(2,3)4/h6-9,15H,5,10-12,20H2,1-4H3,(H,21,22)/t15-/m0/s1.
What are the key properties of ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate?
ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate has a molecular weight of 364.44 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 70060248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).