tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate

C17H23NO3 — CID 80997776

IUPACtert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
SMILESCC(C)=CC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-12(2)11-14(19)18-15(13-9-7-6-8-10-13)16(20)21-17(3,4)5/h6-11,15H,1-5H3,(H,18,19)/t15-/m1/s1
InChIKeyFPEUNRAQVXBDDZ-OAHLLOKOSA-N
MW289.38 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate

tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate (PubChem CID 80997776) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
PubChem CID80997776
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
SMILESCC(C)=CC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-12(2)11-14(19)18-15(13-9-7-6-8-10-13)16(20)21-17(3,4)5/h6-11,15H,1-5H3,(H,18,19)/t15-/m1/s1
InChIKeyFPEUNRAQVXBDDZ-OAHLLOKOSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
tert-butyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539467
tert-butyl (2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539461
2-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976998
tert-butyl (2R)-2-(ethylsulfonylamino)-2-phenylacetate
CID 81005292
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate
CID 70838359
tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate
CID 80999965
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate?
The IUPAC name of tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate (CID 80997776) is tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate.
What is the SMILES notation for tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate?
The canonical SMILES for tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate is CC(C)=CC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate?
The InChIKey is FPEUNRAQVXBDDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)11-14(19)18-15(13-9-7-6-8-10-13)16(20)21-17(3,4)5/h6-11,15H,1-5H3,(H,18,19)/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate?
tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate has a molecular weight of 289.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate is sourced from PubChem (CID 80997776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).