[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C19H28N2O5 — CID 8646798

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5/c1-6-7-13(2)20-16(22)12-25-17(23)14-8-10-15(11-9-14)21-18(24)26-19(3,4)5/h8-11,13H,6-7,12H2,1-5H3,(H,20,22)(H,21,24)/t13-/m0/s1
InChIKeyAMHPRAHOUSMTTQ-ZDUSSCGKSA-N
MW364.44 g/mol
LogP3.50
Rot. Bonds7

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8646798) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8646798
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5/c1-6-7-13(2)20-16(22)12-25-17(23)14-8-10-15(11-9-14)21-18(24)26-19(3,4)5/h8-11,13H,6-7,12H2,1-5H3,(H,20,22)(H,21,24)/t13-/m0/s1
InChIKeyAMHPRAHOUSMTTQ-ZDUSSCGKSA-N
XLogP3.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646997
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 18073988
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646803
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40556660
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646726
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646638
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529157

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8646798) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CCC[C@H](C)NC(=O)COC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is AMHPRAHOUSMTTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-6-7-13(2)20-16(22)12-25-17(23)14-8-10-15(11-9-14)21-18(24)26-19(3,4)5/h8-11,13H,6-7,12H2,1-5H3,(H,20,22)(H,21,24)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 364.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8646798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).