methyl 2-(3-phenylprop-2-enoylamino)hexanoate

C16H21NO3 — CID 78410683

IUPACmethyl 2-(3-phenylprop-2-enoylamino)hexanoate
SMILESCCCCC(NC(=O)C=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-4-10-14(16(19)20-2)17-15(18)12-11-13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyWQISKJZRURINCI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.55
Rot. Bonds7

About methyl 2-(3-phenylprop-2-enoylamino)hexanoate

methyl 2-(3-phenylprop-2-enoylamino)hexanoate (PubChem CID 78410683) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-(3-phenylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3-phenylprop-2-enoylamino)hexanoate
PubChem CID78410683
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-(3-phenylprop-2-enoylamino)hexanoate
SMILESCCCCC(NC(=O)C=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-4-10-14(16(19)20-2)17-15(18)12-11-13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyWQISKJZRURINCI-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.55
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

methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
5-methoxy-5-oxo-4-(5-phenylpenta-2,4-dienoylamino)pentanoic acid
CID 123498483
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid
CID 70297334
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid
CID 67898518

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenylprop-2-enoylamino)hexanoate?
The IUPAC name of methyl 2-(3-phenylprop-2-enoylamino)hexanoate (CID 78410683) is methyl 2-(3-phenylprop-2-enoylamino)hexanoate.
What is the SMILES notation for methyl 2-(3-phenylprop-2-enoylamino)hexanoate?
The canonical SMILES for methyl 2-(3-phenylprop-2-enoylamino)hexanoate is CCCCC(NC(=O)C=Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(3-phenylprop-2-enoylamino)hexanoate?
The InChIKey is WQISKJZRURINCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-10-14(16(19)20-2)17-15(18)12-11-13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-(3-phenylprop-2-enoylamino)hexanoate?
methyl 2-(3-phenylprop-2-enoylamino)hexanoate has a molecular weight of 275.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 78410683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).