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

C18H18F2N2O3 — CID 101158110

IUPAC3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
SMILESNC(=O)[C@H](Cc1ccccc1)NC(c1ccccc1)C(F)(F)C(=O)O
InChIInChI=1S/C18H18F2N2O3/c19-18(20,17(24)25)15(13-9-5-2-6-10-13)22-14(16(21)23)11-12-7-3-1-4-8-12/h1-10,14-15,22H,11H2,(H2,21,23)(H,24,25)/t14-,15?/m0/s1
InChIKeyNQVQMSNDGQUVAY-MLCCFXAWSA-N
MW348.35 g/mol
LogP2.13
Rot. Bonds8

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

3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid (PubChem CID 101158110) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
PubChem CID101158110
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
SMILESNC(=O)[C@H](Cc1ccccc1)NC(c1ccccc1)C(F)(F)C(=O)O
InChIInChI=1S/C18H18F2N2O3/c19-18(20,17(24)25)15(13-9-5-2-6-10-13)22-14(16(21)23)11-12-7-3-1-4-8-12/h1-10,14-15,22H,11H2,(H2,21,23)(H,24,25)/t14-,15?/m0/s1
InChIKeyNQVQMSNDGQUVAY-MLCCFXAWSA-N
XLogP2.13
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid?
The IUPAC name of 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid (CID 101158110) is 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid?
The canonical SMILES for 3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid is NC(=O)[C@H](Cc1ccccc1)NC(c1ccccc1)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-phenylpropanoic acid?
The InChIKey is NQVQMSNDGQUVAY-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c19-18(20,17(24)25)15(13-9-5-2-6-10-13)22-14(16(21)23)11-12-7-3-1-4-8-12/h1-10,14-15,22H,11H2,(H2,21,23)(H,24,25)/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-phenylpropanoic acid?
3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid has a molecular weight of 348.35 g/mol, XLogP of 2.13, 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-phenylpropanoic acid is sourced from PubChem (CID 101158110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).