(2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid

C15H18F3N3O4 — CID 11394327

IUPAC(2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C[C@H](N)C(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3N3O4/c1-8(14(24)25)21-12(22)6-11(19)13(23)20-7-9-2-4-10(5-3-9)15(16,17)18/h2-5,8,11H,6-7,19H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t8-,11-/m0/s1
InChIKeyAPWGFXIJBRHFSL-KWQFWETISA-N
MW361.32 g/mol
LogP0.63
Rot. Bonds7

About (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid

(2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid (PubChem CID 11394327) has the molecular formula C15H18F3N3O4 and a molecular weight of 361.32 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid
PubChem CID11394327
Molecular FormulaC15H18F3N3O4
Molecular Weight361.32 g/mol
Exact Mass361.12
IUPAC Name(2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C[C@H](N)C(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3N3O4/c1-8(14(24)25)21-12(22)6-11(19)13(23)20-7-9-2-4-10(5-3-9)15(16,17)18/h2-5,8,11H,6-7,19H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t8-,11-/m0/s1
InChIKeyAPWGFXIJBRHFSL-KWQFWETISA-N
XLogP0.63
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
(2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
CID 10403175
(2R)-2-[[(4S)-4-amino-5-(benzylamino)-5-oxopentanoyl]amino]propanoic acid
CID 11381255
2-amino-3-(4-hydroxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 175450549
3-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]butanamide
CID 119750989
2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
CID 10405541
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880982
2,3-dihydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 143478506
tert-butyl (4R)-4-amino-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoate
CID 155164381
(2R)-2-amino-4-[4-(trifluoromethyl)phenyl]butanamide;N-benzylpropanamide
CID 175552219
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid (CID 11394327) is (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid is C[C@H](NC(=O)C[C@H](N)C(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid?
The InChIKey is APWGFXIJBRHFSL-KWQFWETISA-N. The full InChI is InChI=1S/C15H18F3N3O4/c1-8(14(24)25)21-12(22)6-11(19)13(23)20-7-9-2-4-10(5-3-9)15(16,17)18/h2-5,8,11H,6-7,19H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t8-,11-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid?
(2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid has a molecular weight of 361.32 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 11394327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).