(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

C17H21F3N2O4 — CID 175150702

IUPAC(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H21F3N2O4/c1-10(2)8-13(15(24)26-16(25)17(18,19)20)22-14(23)12(21)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,21H2,1-2H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyGSANEAMFCDTQGD-CHWSQXEVSA-N
MW374.36 g/mol
LogP1.72
Rot. Bonds7

About (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 175150702) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID175150702
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H21F3N2O4/c1-10(2)8-13(15(24)26-16(25)17(18,19)20)22-14(23)12(21)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,21H2,1-2H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyGSANEAMFCDTQGD-CHWSQXEVSA-N
XLogP1.72
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18223244
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
(2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 89128188
(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 146451593
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 175150702) is (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is CC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is GSANEAMFCDTQGD-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-10(2)8-13(15(24)26-16(25)17(18,19)20)22-14(23)12(21)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,21H2,1-2H3,(H,22,23)/t12-,13-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 374.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 175150702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).