(2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid

C9H15F3N2O3S — CID 79806053

IUPAC(2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(C)(N)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-8(13,9(10,11)12)7(17)14-5(6(15)16)3-4-18-2/h5H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)/t5-,8?/m0/s1
InChIKeyPTFOBVNCOJBGFG-NTFOPCPOSA-N
MW288.29 g/mol
LogP0.59
Rot. Bonds6

About (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 79806053) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID79806053
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name(2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(C)(N)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-8(13,9(10,11)12)7(17)14-5(6(15)16)3-4-18-2/h5H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)/t5-,8?/m0/s1
InChIKeyPTFOBVNCOJBGFG-NTFOPCPOSA-N
XLogP0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid (CID 79806053) is (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C(C)(N)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PTFOBVNCOJBGFG-NTFOPCPOSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-8(13,9(10,11)12)7(17)14-5(6(15)16)3-4-18-2/h5H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)/t5-,8?/m0/s1.
What are the key properties of (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 288.29 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 79806053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).