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

C13H20F3NO3S — CID 86747013

IUPAC(2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
SMILESO=C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CS)C(F)(F)F
InChIInChI=1S/C13H20F3NO3S/c14-13(15,16)9(7-21)11(18)17-10(12(19)20)6-8-4-2-1-3-5-8/h8-10,21H,1-7H2,(H,17,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyZOCQQZSIIJUABW-UWVGGRQHSA-N
MW327.37 g/mol
LogP2.63
Rot. Bonds6

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

(2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid (PubChem CID 86747013) has the molecular formula C13H20F3NO3S and a molecular weight of 327.37 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
PubChem CID86747013
Molecular FormulaC13H20F3NO3S
Molecular Weight327.37 g/mol
Exact Mass327.11
IUPAC Name(2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
SMILESO=C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CS)C(F)(F)F
InChIInChI=1S/C13H20F3NO3S/c14-13(15,16)9(7-21)11(18)17-10(12(19)20)6-8-4-2-1-3-5-8/h8-10,21H,1-7H2,(H,17,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyZOCQQZSIIJUABW-UWVGGRQHSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid (CID 86747013) is (2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid is O=C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CS)C(F)(F)F.
What is the InChIKey of (2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The InChIKey is ZOCQQZSIIJUABW-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20F3NO3S/c14-13(15,16)9(7-21)11(18)17-10(12(19)20)6-8-4-2-1-3-5-8/h8-10,21H,1-7H2,(H,17,18)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
(2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid has a molecular weight of 327.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 86747013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).