methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate

C18H17NO5 — CID 50992692

IUPACmethyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-24-18(23)17(13-5-3-2-4-6-13)19-16(22)10-8-12-7-9-14(20)15(21)11-12/h2-11,17,20-21H,1H3,(H,19,22)/b10-8+/t17-/m1/s1
InChIKeyNRGZHRNXGXMZQI-SYJIQKIWSA-N
MW327.34 g/mol
LogP2.14
Rot. Bonds5

About methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate

methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate (PubChem CID 50992692) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
PubChem CID50992692
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-24-18(23)17(13-5-3-2-4-6-13)19-16(22)10-8-12-7-9-14(20)15(21)11-12/h2-11,17,20-21H,1H3,(H,19,22)/b10-8+/t17-/m1/s1
InChIKeyNRGZHRNXGXMZQI-SYJIQKIWSA-N
XLogP2.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
CID 75927189
(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 2218313
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
CID 11449811
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57344911
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate
CID 10193179
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 51308733
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16587985
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate (CID 50992692) is methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate?
The InChIKey is NRGZHRNXGXMZQI-SYJIQKIWSA-N. The full InChI is InChI=1S/C18H17NO5/c1-24-18(23)17(13-5-3-2-4-6-13)19-16(22)10-8-12-7-9-14(20)15(21)11-12/h2-11,17,20-21H,1H3,(H,19,22)/b10-8+/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate?
methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate has a molecular weight of 327.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate is sourced from PubChem (CID 50992692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).