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

C18H18F2N2O3 — CID 11057168

IUPAC(3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
SMILESNC(=O)[C@H](Cc1ccccc1)N[C@H](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-LSDHHAIUSA-N
MW348.35 g/mol
LogP2.13
Rot. Bonds8

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

(3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid (PubChem CID 11057168) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
PubChem CID11057168
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name(3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
SMILESNC(=O)[C@H](Cc1ccccc1)N[C@H](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-LSDHHAIUSA-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

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

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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
3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid
CID 101158109
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 52766251
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
CID 10428779
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
2-(cyclopropylamino)-3-phenylpropanamide
CID 60796180

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid (CID 11057168) is (3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid is NC(=O)[C@H](Cc1ccccc1)N[C@H](c1ccccc1)C(F)(F)C(=O)O.
What is the InChIKey of (3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid?
The InChIKey is NQVQMSNDGQUVAY-LSDHHAIUSA-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 (3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid?
(3R)-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 (3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid is sourced from PubChem (CID 11057168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).