(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid

C20H18F6N2O4 — CID 176511233

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](C(=O)O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C20H18F6N2O4/c21-19(22,23)11-6-7-13(20(24,25)26)12(9-11)15(18(31)32)28-17(30)16(29)14(27)8-10-4-2-1-3-5-10/h1-7,9,14-16,29H,8,27H2,(H,28,30)(H,31,32)/t14-,15+,16+/m1/s1
InChIKeyYYQRFGHHXCLHHE-PMPSAXMXSA-N
MW464.36 g/mol
LogP2.90
Rot. Bonds7

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid (PubChem CID 176511233) has the molecular formula C20H18F6N2O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid
PubChem CID176511233
Molecular FormulaC20H18F6N2O4
Molecular Weight464.36 g/mol
Exact Mass464.12
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](C(=O)O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C20H18F6N2O4/c21-19(22,23)11-6-7-13(20(24,25)26)12(9-11)15(18(31)32)28-17(30)16(29)14(27)8-10-4-2-1-3-5-10/h1-7,9,14-16,29H,8,27H2,(H,28,30)(H,31,32)/t14-,15+,16+/m1/s1
InChIKeyYYQRFGHHXCLHHE-PMPSAXMXSA-N
XLogP2.90
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172569424
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 172569317
(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide
CID 176511227
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid
CID 172569438
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 176511229
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720
(2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide
CID 176511225
3-amino-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanamide
CID 153385822
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid (CID 176511233) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid is N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](C(=O)O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid?
The InChIKey is YYQRFGHHXCLHHE-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H18F6N2O4/c21-19(22,23)11-6-7-13(20(24,25)26)12(9-11)15(18(31)32)28-17(30)16(29)14(27)8-10-4-2-1-3-5-10/h1-7,9,14-16,29H,8,27H2,(H,28,30)(H,31,32)/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid has a molecular weight of 464.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 176511233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).