methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate

C16H21NO4 — CID 43422745

IUPACmethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)10-14(16(20)21-3)17-15(19)9-6-12-4-7-13(18)8-5-12/h4-9,11,14,18H,10H2,1-3H3,(H,17,19)/b9-6+
InChIKeyZZAUAMNARJYZMF-RMKNXTFCSA-N
MW291.35 g/mol
LogP2.11
Rot. Bonds6

About methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate

methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate (PubChem CID 43422745) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
PubChem CID43422745
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)10-14(16(20)21-3)17-15(19)9-6-12-4-7-13(18)8-5-12/h4-9,11,14,18H,10H2,1-3H3,(H,17,19)/b9-6+
InChIKeyZZAUAMNARJYZMF-RMKNXTFCSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
CID 66772462
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 61246484
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
methyl 2-[[2-[4-[(E)-2-[4-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoacetyl]amino]phenyl]ethenyl]anilino]-2-oxoacetyl]amino]-4-methylpentanoate
CID 102176300
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
CID 150261871

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate (CID 43422745) is methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The InChIKey is ZZAUAMNARJYZMF-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)10-14(16(20)21-3)17-15(19)9-6-12-4-7-13(18)8-5-12/h4-9,11,14,18H,10H2,1-3H3,(H,17,19)/b9-6+.
What are the key properties of methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate?
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate has a molecular weight of 291.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 43422745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).