ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate

C19H28N2O5 — CID 110428354

IUPACethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H28N2O5/c1-7-25-17(23)13-10-8-9-11-14(13)20-16(22)15(12(2)3)21-18(24)26-19(4,5)6/h8-12,15H,7H2,1-6H3,(H,20,22)(H,21,24)
InChIKeyPOZGUABRBNQMOY-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate

ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate (PubChem CID 110428354) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
PubChem CID110428354
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nameethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H28N2O5/c1-7-25-17(23)13-10-8-9-11-14(13)20-16(22)15(12(2)3)21-18(24)26-19(4,5)6/h8-12,15H,7H2,1-6H3,(H,20,22)(H,21,24)
InChIKeyPOZGUABRBNQMOY-UHFFFAOYSA-N
XLogP3.35
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate with MolForge

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Related Compounds

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tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 10552473
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
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ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate
CID 100913860
ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
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ethyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]benzoate
CID 39982679
tert-butyl N-[(2R)-1-[4-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
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CID 123183364
CID 123183364
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 110425333
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate (CID 110428354) is ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate?
The InChIKey is POZGUABRBNQMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-7-25-17(23)13-10-8-9-11-14(13)20-16(22)15(12(2)3)21-18(24)26-19(4,5)6/h8-12,15H,7H2,1-6H3,(H,20,22)(H,21,24).
What are the key properties of ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate?
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate has a molecular weight of 364.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate is sourced from PubChem (CID 110428354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).