3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid

C18H17F3N2O3 — CID 101158109

IUPAC3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid
SMILESNC(=O)[C@H](Cc1ccccc1)NC(c1cccc(F)c1)C(F)(F)C(=O)O
InChIInChI=1S/C18H17F3N2O3/c19-13-8-4-7-12(10-13)15(18(20,21)17(25)26)23-14(16(22)24)9-11-5-2-1-3-6-11/h1-8,10,14-15,23H,9H2,(H2,22,24)(H,25,26)/t14-,15?/m0/s1
InChIKeyQFMBWHZHKGXQDI-MLCCFXAWSA-N
MW366.34 g/mol
LogP2.27
Rot. Bonds8

About 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid

3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid (PubChem CID 101158109) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid
PubChem CID101158109
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid
SMILESNC(=O)[C@H](Cc1ccccc1)NC(c1cccc(F)c1)C(F)(F)C(=O)O
InChIInChI=1S/C18H17F3N2O3/c19-13-8-4-7-12(10-13)15(18(20,21)17(25)26)23-14(16(22)24)9-11-5-2-1-3-6-11/h1-8,10,14-15,23H,9H2,(H2,22,24)(H,25,26)/t14-,15?/m0/s1
InChIKeyQFMBWHZHKGXQDI-MLCCFXAWSA-N
XLogP2.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
CID 101158110
(3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
CID 11057168
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
methyl (2S)-2-[2-(3-fluorophenyl)propanoylamino]-3-phenylpropanoate
CID 91643376
1-(3-fluorophenyl)-2-phenylethanamine
CID 60818791
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanamide
CID 81365724
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362053
2-[1-(3-fluorophenyl)propan-2-ylamino]propanamide
CID 115708042
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
4,4-bis(3-fluorophenyl)-2-oxobutanamide
CID 59093514
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid (CID 101158109) is 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid is NC(=O)[C@H](Cc1ccccc1)NC(c1cccc(F)c1)C(F)(F)C(=O)O.
What is the InChIKey of 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid?
The InChIKey is QFMBWHZHKGXQDI-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c19-13-8-4-7-12(10-13)15(18(20,21)17(25)26)23-14(16(22)24)9-11-5-2-1-3-6-11/h1-8,10,14-15,23H,9H2,(H2,22,24)(H,25,26)/t14-,15?/m0/s1.
What are the key properties of 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid?
3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid has a molecular weight of 366.34 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 101158109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).