3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate

C18H19NO3 — CID 90751504

IUPAC3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)CCc1ccccc1
InChIInChI=1S/C18H19NO3/c19-16(13-15-9-5-2-6-10-15)18(21)22-17(20)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2/t16-/m0/s1
InChIKeyYOAMYHUJSXVAQG-INIZCTEOSA-N
MW297.35 g/mol
LogP2.26
Rot. Bonds6

About 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate

3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 90751504) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
PubChem CID90751504
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)CCc1ccccc1
InChIInChI=1S/C18H19NO3/c19-16(13-15-9-5-2-6-10-15)18(21)22-17(20)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2/t16-/m0/s1
InChIKeyYOAMYHUJSXVAQG-INIZCTEOSA-N
XLogP2.26
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
CID 57240480
CID 175525029
CID 175525029
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
CID 174650477
carbamoyl 3-phenylpropanoate
CID 56614916
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
3-phenylpropanoyl 3-amino-3-phenylpropanoate
CID 174426810
(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate
CID 118354702
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
propanoyl 3-phenylpropanoate
CID 19437711
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate (CID 90751504) is 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OC(=O)CCc1ccccc1.
What is the InChIKey of 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is YOAMYHUJSXVAQG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO3/c19-16(13-15-9-5-2-6-10-15)18(21)22-17(20)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2/t16-/m0/s1.
What are the key properties of 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate?
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 297.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 90751504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).