methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate

C17H17NO4 — CID 175887307

IUPACmethyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1ccc2ccccc2c1
InChIInChI=1S/C17H17NO4/c1-22-17(21)15(11-19)18-16(20)9-7-12-6-8-13-4-2-3-5-14(13)10-12/h2-10,15,19H,11H2,1H3,(H,18,20)/b9-7+/t15-/m0/s1
InChIKeyNYCATODJZYNSLH-HEWZJLJBSA-N
MW299.33 g/mol
LogP1.50
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate (PubChem CID 175887307) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
PubChem CID175887307
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1ccc2ccccc2c1
InChIInChI=1S/C17H17NO4/c1-22-17(21)15(11-19)18-16(20)9-7-12-6-8-13-4-2-3-5-14(13)10-12/h2-10,15,19H,11H2,1H3,(H,18,20)/b9-7+/t15-/m0/s1
InChIKeyNYCATODJZYNSLH-HEWZJLJBSA-N
XLogP1.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.50
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)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
CID 90322330
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
(E)-3-naphthalen-2-ylprop-2-enehydrazide
CID 70290410
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
CID 150261871
N-hydroxy-3-naphthalen-2-ylprop-2-enamide
CID 54114861
methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate
CID 164682787

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate (CID 175887307) is methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)/C=C/c1ccc2ccccc2c1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate?
The InChIKey is NYCATODJZYNSLH-HEWZJLJBSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-17(21)15(11-19)18-16(20)9-7-12-6-8-13-4-2-3-5-14(13)10-12/h2-10,15,19H,11H2,1H3,(H,18,20)/b9-7+/t15-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate has a molecular weight of 299.33 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 175887307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).