(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid

C13H14F3NO3S — CID 54566496

IUPAC(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C(CS)C(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)9(7-21)11(18)17-10(12(19)20)6-8-4-2-1-3-5-8/h1-5,9-10,21H,6-7H2,(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyZUENRZREMWSTQD-AXDSSHIGSA-N
MW321.32 g/mol
LogP1.91
Rot. Bonds6

About (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid

(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid (PubChem CID 54566496) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
PubChem CID54566496
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C(CS)C(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)9(7-21)11(18)17-10(12(19)20)6-8-4-2-1-3-5-8/h1-5,9-10,21H,6-7H2,(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyZUENRZREMWSTQD-AXDSSHIGSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 57105917
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18256354
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid
CID 101260195
(2S)-3-phenyl-2-[[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
CID 10428779
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18219816
(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 145454073
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid (CID 54566496) is (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)C(CS)C(F)(F)F.
What is the InChIKey of (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The InChIKey is ZUENRZREMWSTQD-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)9(7-21)11(18)17-10(12(19)20)6-8-4-2-1-3-5-8/h1-5,9-10,21H,6-7H2,(H,17,18)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid has a molecular weight of 321.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 54566496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).