methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate

C13H16N2O3 — CID 115343095

IUPACmethyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H16N2O3/c1-9(13(17)18-2)15-12(16)8-5-10-3-6-11(14)7-4-10/h3-9H,14H2,1-2H3,(H,15,16)/b8-5+/t9-/m0/s1
InChIKeyORGRBQUHOGMANX-QRJSTWQJSA-N
MW248.28 g/mol
LogP0.96
Rot. Bonds4

About methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate

methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate (PubChem CID 115343095) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
PubChem CID115343095
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H16N2O3/c1-9(13(17)18-2)15-12(16)8-5-10-3-6-11(14)7-4-10/h3-9H,14H2,1-2H3,(H,15,16)/b8-5+/t9-/m0/s1
InChIKeyORGRBQUHOGMANX-QRJSTWQJSA-N
XLogP0.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
CID 103598227
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-N-ethyl-N-methylpropanamide
CID 103109148
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide
CID 113290901
(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
(E)-3-(4-aminophenyl)-N-(1-ethoxypropan-2-yl)prop-2-enamide
CID 113290911
(E)-3-(4-aminophenyl)-N-[1-(dimethylamino)propan-2-yl]prop-2-enamide
CID 82944929
(E)-3-(4-aminophenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
CID 106161089
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate (CID 115343095) is methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is ORGRBQUHOGMANX-QRJSTWQJSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(13(17)18-2)15-12(16)8-5-10-3-6-11(14)7-4-10/h3-9H,14H2,1-2H3,(H,15,16)/b8-5+/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate?
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 248.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 115343095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).