methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate

C14H16N2O5 — CID 170245940

IUPACmethyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NC(Cc1ccc(O)c(N=O)c1)C(=O)OC
InChIInChI=1S/C14H16N2O5/c1-8(2)13(18)15-11(14(19)21-3)7-9-4-5-12(17)10(6-9)16-20/h4-6,11,17H,1,7H2,2-3H3,(H,15,18)
InChIKeyIZSLCCWHQYJDQT-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.57
Rot. Bonds6

About methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate

methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate (PubChem CID 170245940) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate
PubChem CID170245940
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NC(Cc1ccc(O)c(N=O)c1)C(=O)OC
InChIInChI=1S/C14H16N2O5/c1-8(2)13(18)15-11(14(19)21-3)7-9-4-5-12(17)10(6-9)16-20/h4-6,11,17H,1,7H2,2-3H3,(H,15,18)
InChIKeyIZSLCCWHQYJDQT-UHFFFAOYSA-N
XLogP1.57
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
CID 19980707
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
CID 101226418
CID 101226418
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate?
The IUPAC name of methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate (CID 170245940) is methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate.
What is the SMILES notation for methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate?
The canonical SMILES for methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate is C=C(C)C(=O)NC(Cc1ccc(O)c(N=O)c1)C(=O)OC.
What is the InChIKey of methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate?
The InChIKey is IZSLCCWHQYJDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8(2)13(18)15-11(14(19)21-3)7-9-4-5-12(17)10(6-9)16-20/h4-6,11,17H,1,7H2,2-3H3,(H,15,18).
What are the key properties of methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate?
methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate has a molecular weight of 292.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-3-nitrosophenyl)-2-(2-methylprop-2-enoylamino)propanoate is sourced from PubChem (CID 170245940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).