3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate

C18H17NO3 — CID 57073283

IUPAC3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C18H17NO3/c19-16(13-15-9-5-2-6-10-15)18(21)22-17(20)12-11-14-7-3-1-4-8-14/h1-12,16H,13,19H2/t16-/m0/s1
InChIKeyFXAZKYGHUBFHIQ-INIZCTEOSA-N
MW295.34 g/mol
LogP2.34
Rot. Bonds5

About 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate

3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 57073283) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
PubChem CID57073283
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C18H17NO3/c19-16(13-15-9-5-2-6-10-15)18(21)22-17(20)12-11-14-7-3-1-4-8-14/h1-12,16H,13,19H2/t16-/m0/s1
InChIKeyFXAZKYGHUBFHIQ-INIZCTEOSA-N
XLogP2.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 175525029
CID 175525029
acetyl 3-phenylprop-2-enoate
CID 57206996
2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 161032725
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate
CID 139253150
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
(2-amino-3-phenylpropanoyl) 2-chlorobenzoate
CID 150285747
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
2-oxoethyl (2S)-2-amino-3-phenylpropanoate
CID 91086101
amino 3-phenylprop-2-enoate
CID 67189797

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate (CID 57073283) is 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OC(=O)C=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is FXAZKYGHUBFHIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO3/c19-16(13-15-9-5-2-6-10-15)18(21)22-17(20)12-11-14-7-3-1-4-8-14/h1-12,16H,13,19H2/t16-/m0/s1.
What are the key properties of 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate?
3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 295.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 57073283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).