(2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid

C19H19F3N2O4 — CID 171561204

IUPAC(2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
SMILESCOC(C(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O4/c1-28-18(19(20,21)22,13-5-3-2-4-6-13)17(27)24-14-9-7-12(8-10-14)11-15(23)16(25)26/h2-10,15H,11,23H2,1H3,(H,24,27)(H,25,26)/t15-,18?/m0/s1
InChIKeyHAUCPANXLLTABM-BUSXIPJBSA-N
MW396.37 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid (PubChem CID 171561204) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
PubChem CID171561204
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name(2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
SMILESCOC(C(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O4/c1-28-18(19(20,21)22,13-5-3-2-4-6-13)17(27)24-14-9-7-12(8-10-14)11-15(23)16(25)26/h2-10,15H,11,23H2,1H3,(H,24,27)(H,25,26)/t15-,18?/m0/s1
InChIKeyHAUCPANXLLTABM-BUSXIPJBSA-N
XLogP2.68
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate
CID 5375170
methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
CID 119282834
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid (CID 171561204) is (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid is COC(C(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid?
The InChIKey is HAUCPANXLLTABM-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-28-18(19(20,21)22,13-5-3-2-4-6-13)17(27)24-14-9-7-12(8-10-14)11-15(23)16(25)26/h2-10,15H,11,23H2,1H3,(H,24,27)(H,25,26)/t15-,18?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid has a molecular weight of 396.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 171561204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).