(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C16H25F3N2O5S — CID 131712175

IUPAC(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](N)CO.N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11NO2.C5H13NOS.C2HF3O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-8-3-2-5(6)4-7;3-2(4,5)1(6)7/h1-5,8H,6,10H2,(H,11,12);5,7H,2-4,6H2,1H3;(H,6,7)/t8-;5-;/m00./s1
InChIKeyWZLONPPMUDTIRO-PZMMFNHRSA-N
MW414.45 g/mol
LogP1.33
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131712175) has the molecular formula C16H25F3N2O5S and a molecular weight of 414.45 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID131712175
Molecular FormulaC16H25F3N2O5S
Molecular Weight414.45 g/mol
Exact Mass414.14
IUPAC Name(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](N)CO.N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11NO2.C5H13NOS.C2HF3O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-8-3-2-5(6)4-7;3-2(4,5)1(6)7/h1-5,8H,6,10H2,(H,11,12);5,7H,2-4,6H2,1H3;(H,6,7)/t8-;5-;/m00./s1
InChIKeyWZLONPPMUDTIRO-PZMMFNHRSA-N
XLogP1.33
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131712173
(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
CID 12800380
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 131712175) is (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is CSCC[C@H](N)CO.N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WZLONPPMUDTIRO-PZMMFNHRSA-N. The full InChI is InChI=1S/C9H11NO2.C5H13NOS.C2HF3O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-8-3-2-5(6)4-7;3-2(4,5)1(6)7/h1-5,8H,6,10H2,(H,11,12);5,7H,2-4,6H2,1H3;(H,6,7)/t8-;5-;/m00./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 414.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131712175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).