[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate

C16H23NO4 — CID 91750971

IUPAC[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate
SMILESCCOC(=O)NC(C(=O)O[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-5-20-16(19)17-14(13-9-7-6-8-10-13)15(18)21-12(4)11(2)3/h6-12,14H,5H2,1-4H3,(H,17,19)/t12-,14?/m0/s1
InChIKeyWCLRJFYIEARGAI-NBFOIZRFSA-N
MW293.36 g/mol
LogP3.06
Rot. Bonds6

About [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate

[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate (PubChem CID 91750971) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate.

Molecular Properties

Compound Name[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate
PubChem CID91750971
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate
SMILESCCOC(=O)NC(C(=O)O[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-5-20-16(19)17-14(13-9-7-6-8-10-13)15(18)21-12(4)11(2)3/h6-12,14H,5H2,1-4H3,(H,17,19)/t12-,14?/m0/s1
InChIKeyWCLRJFYIEARGAI-NBFOIZRFSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
CID 102234074
ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate
CID 57186789
benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate
CID 74832949
methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
CID 7315555
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
ethyl N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate
CID 85295930

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate?
The IUPAC name of [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate (CID 91750971) is [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate.
What is the SMILES notation for [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate?
The canonical SMILES for [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate is CCOC(=O)NC(C(=O)O[C@@H](C)C(C)C)c1ccccc1.
What is the InChIKey of [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate?
The InChIKey is WCLRJFYIEARGAI-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-20-16(19)17-14(13-9-7-6-8-10-13)15(18)21-12(4)11(2)3/h6-12,14H,5H2,1-4H3,(H,17,19)/t12-,14?/m0/s1.
What are the key properties of [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate?
[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate has a molecular weight of 293.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate is sourced from PubChem (CID 91750971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).