[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate

C18H19FN2O3 — CID 57161238

IUPAC[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3/c19-14-8-6-13(7-9-14)11-16(21)18(23)24-17(22)15(20)10-12-4-2-1-3-5-12/h1-9,15-16H,10-11,20-21H2/t15-,16-/m0/s1
InChIKeyYNOJTDFWKDXCKU-HOTGVXAUSA-N
MW330.36 g/mol
LogP1.34
Rot. Bonds6

About [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate

[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 57161238) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
PubChem CID57161238
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3/c19-14-8-6-13(7-9-14)11-16(21)18(23)24-17(22)15(20)10-12-4-2-1-3-5-12/h1-9,15-16H,10-11,20-21H2/t15-,16-/m0/s1
InChIKeyYNOJTDFWKDXCKU-HOTGVXAUSA-N
XLogP1.34
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 175525029
CID 175525029
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
CID 87471483
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
CID 57240480
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
prop-2-enyl 2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
CID 174107784
(3S)-3-amino-1-(4-fluoroanilino)-4-phenylbutan-2-one
CID 139721302
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate (CID 57161238) is [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OC(=O)[C@@H](N)Cc1ccc(F)cc1.
What is the InChIKey of [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is YNOJTDFWKDXCKU-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-14-8-6-13(7-9-14)11-16(21)18(23)24-17(22)15(20)10-12-4-2-1-3-5-12/h1-9,15-16H,10-11,20-21H2/t15-,16-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate?
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 330.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 57161238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).