tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate

C22H25NO3 — CID 101412885

IUPACtert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(NC(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-16(21(25)26-22(2,3)4)20(18-13-9-6-10-14-18)23-19(24)15-17-11-7-5-8-12-17/h5-14,20H,1,15H2,2-4H3,(H,23,24)
InChIKeyLDLHLSIBBIDCEH-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate

tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate (PubChem CID 101412885) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate
PubChem CID101412885
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(NC(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-16(21(25)26-22(2,3)4)20(18-13-9-6-10-14-18)23-19(24)15-17-11-7-5-8-12-17/h5-14,20H,1,15H2,2-4H3,(H,23,24)
InChIKeyLDLHLSIBBIDCEH-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.98
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

ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856
2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid
CID 54430659
tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
methyl 2-phenyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 62109189
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 56929944
2-phenyl-N-(2,2,5-trimethyl-4-oxohex-5-en-3-yl)acetamide
CID 145466046
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate
CID 57104157
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate (CID 101412885) is tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(NC(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate?
The InChIKey is LDLHLSIBBIDCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-16(21(25)26-22(2,3)4)20(18-13-9-6-10-14-18)23-19(24)15-17-11-7-5-8-12-17/h5-14,20H,1,15H2,2-4H3,(H,23,24).
What are the key properties of tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate?
tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 101412885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).