(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid

C15H18F3NO3S2 — CID 44581555

IUPAC(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO3S2/c1-9(6-23)13(20)19-12(14(21)22)8-24-7-10-2-4-11(5-3-10)15(16,17)18/h2-5,9,12,23H,6-8H2,1H3,(H,19,20)(H,21,22)/t9-,12+/m1/s1
InChIKeyGRJHSZYKCJKCBK-SKDRFNHKSA-N
MW381.44 g/mol
LogP3.07
Rot. Bonds8

About (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid

(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid (PubChem CID 44581555) has the molecular formula C15H18F3NO3S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
PubChem CID44581555
Molecular FormulaC15H18F3NO3S2
Molecular Weight381.44 g/mol
Exact Mass381.07
IUPAC Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO3S2/c1-9(6-23)13(20)19-12(14(21)22)8-24-7-10-2-4-11(5-3-10)15(16,17)18/h2-5,9,12,23H,6-8H2,1H3,(H,19,20)(H,21,22)/t9-,12+/m1/s1
InChIKeyGRJHSZYKCJKCBK-SKDRFNHKSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Benzylmercapturic acid
CID 107816
(R)-3-(4-iodobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 9803222
(R)-2-(2-Mercaptomethyl-3-phenyl-propionylamino)-4-methylsulfanyl-butyric acid
CID 12773734
(R)-3-(2-(4-cyclohexylphenyl)propan-2-ylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 21967878
(2R)-3-(1-(4-isopropylphenyl)butylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 21967881
(R)-3-(4-fluorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581551
(R)-3-(4-chlorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581552
(R)-3-(4-bromobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581553
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-methylbenzylthio)propanoic acid
CID 44581554
(R)-3-(4-ethylbenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581584
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-propylbenzylthio)propanoic acid
CID 44581585
(R)-3-(4-isopropylbenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581586

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid (CID 44581555) is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid is C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is GRJHSZYKCJKCBK-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H18F3NO3S2/c1-9(6-23)13(20)19-12(14(21)22)8-24-7-10-2-4-11(5-3-10)15(16,17)18/h2-5,9,12,23H,6-8H2,1H3,(H,19,20)(H,21,22)/t9-,12+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid?
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 381.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 44581555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).