2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid

C59H65F5N8O12 — CID 162256517

IUPAC2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESC[C@@H](N)C(=O)NC(Cc1ccccc1F)C(=O)O.Cc1ccc(CC(NC(=O)[C@@H](C)N)C(=O)O)cc1F.N[C@H](C(=O)NC(Cc1ccc(F)c(F)c1)C(=O)O)c1ccccc1.N[C@H](C(=O)NC(Cc1ccccc1F)C(=O)O)c1ccccc1
InChIInChI=1S/C17H16F2N2O3.C17H17FN2O3.C13H17FN2O3.C12H15FN2O3/c18-12-7-6-10(8-13(12)19)9-14(17(23)24)21-16(22)15(20)11-4-2-1-3-5-11;18-13-9-5-4-8-12(13)10-14(17(22)23)20-16(21)15(19)11-6-2-1-3-7-11;1-7-3-4-9(5-10(7)14)6-11(13(18)19)16-12(17)8(2)15;1-7(14)11(16)15-10(12(17)18)6-8-4-2-3-5-9(8)13/h1-8,14-15H,9,20H2,(H,21,22)(H,23,24);1-9,14-15H,10,19H2,(H,20,21)(H,22,23);3-5,8,11H,6,15H2,1-2H3,(H,16,17)(H,18,19);2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t2*14?,15-;8-,11?;7-,10?/m0011/s1
InChIKeyZYQXUCGIJSHIAA-IHIDOWIYSA-N
MW1173.20 g/mol
LogP4.29
Rot. Bonds22

About 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid

2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 162256517) has the molecular formula C59H65F5N8O12 and a molecular weight of 1173.20 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid
PubChem CID162256517
Molecular FormulaC59H65F5N8O12
Molecular Weight1173.20 g/mol
Exact Mass1172.46
IUPAC Name2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESC[C@@H](N)C(=O)NC(Cc1ccccc1F)C(=O)O.Cc1ccc(CC(NC(=O)[C@@H](C)N)C(=O)O)cc1F.N[C@H](C(=O)NC(Cc1ccc(F)c(F)c1)C(=O)O)c1ccccc1.N[C@H](C(=O)NC(Cc1ccccc1F)C(=O)O)c1ccccc1
InChIInChI=1S/C17H16F2N2O3.C17H17FN2O3.C13H17FN2O3.C12H15FN2O3/c18-12-7-6-10(8-13(12)19)9-14(17(23)24)21-16(22)15(20)11-4-2-1-3-5-11;18-13-9-5-4-8-12(13)10-14(17(22)23)20-16(21)15(19)11-6-2-1-3-7-11;1-7-3-4-9(5-10(7)14)6-11(13(18)19)16-12(17)8(2)15;1-7(14)11(16)15-10(12(17)18)6-8-4-2-3-5-9(8)13/h1-8,14-15H,9,20H2,(H,21,22)(H,23,24);1-9,14-15H,10,19H2,(H,20,21)(H,22,23);3-5,8,11H,6,15H2,1-2H3,(H,16,17)(H,18,19);2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t2*14?,15-;8-,11?;7-,10?/m0011/s1
InChIKeyZYQXUCGIJSHIAA-IHIDOWIYSA-N
XLogP4.29
TPSA369.68 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.20
LogP ≤ 54.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362053
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 155171061
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid
CID 155171207
(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid
CID 135362088
2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid
CID 155171066
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 95773647
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid (CID 162256517) is 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid is C[C@@H](N)C(=O)NC(Cc1ccccc1F)C(=O)O.Cc1ccc(CC(NC(=O)[C@@H](C)N)C(=O)O)cc1F.N[C@H](C(=O)NC(Cc1ccc(F)c(F)c1)C(=O)O)c1ccccc1.N[C@H](C(=O)NC(Cc1ccccc1F)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is ZYQXUCGIJSHIAA-IHIDOWIYSA-N. The full InChI is InChI=1S/C17H16F2N2O3.C17H17FN2O3.C13H17FN2O3.C12H15FN2O3/c18-12-7-6-10(8-13(12)19)9-14(17(23)24)21-16(22)15(20)11-4-2-1-3-5-11;18-13-9-5-4-8-12(13)10-14(17(22)23)20-16(21)15(19)11-6-2-1-3-7-11;1-7-3-4-9(5-10(7)14)6-11(13(18)19)16-12(17)8(2)15;1-7(14)11(16)15-10(12(17)18)6-8-4-2-3-5-9(8)13/h1-8,14-15H,9,20H2,(H,21,22)(H,23,24);1-9,14-15H,10,19H2,(H,20,21)(H,22,23);3-5,8,11H,6,15H2,1-2H3,(H,16,17)(H,18,19);2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t2*14?,15-;8-,11?;7-,10?/m0011/s1.
What are the key properties of 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid?
2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 1173.20 g/mol, XLogP of 4.29, 22 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 162256517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).