(2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid

C15H14F3NO4S — CID 57105917

IUPAC(2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cc2ccccc2o1)NC(=O)[C@H](CS)C(F)(F)F
InChIInChI=1S/C15H14F3NO4S/c16-15(17,18)10(7-24)13(20)19-11(14(21)22)6-9-5-8-3-1-2-4-12(8)23-9/h1-5,10-11,24H,6-7H2,(H,19,20)(H,21,22)/t10-,11-/m0/s1
InChIKeyWPRBJKDQPRQRID-QWRGUYRKSA-N
MW361.34 g/mol
LogP2.65
Rot. Bonds6

About (2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid

(2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid (PubChem CID 57105917) has the molecular formula C15H14F3NO4S and a molecular weight of 361.34 g/mol. Its IUPAC name is (2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
PubChem CID57105917
Molecular FormulaC15H14F3NO4S
Molecular Weight361.34 g/mol
Exact Mass361.06
IUPAC Name(2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cc2ccccc2o1)NC(=O)[C@H](CS)C(F)(F)F
InChIInChI=1S/C15H14F3NO4S/c16-15(17,18)10(7-24)13(20)19-11(14(21)22)6-9-5-8-3-1-2-4-12(8)23-9/h1-5,10-11,24H,6-7H2,(H,19,20)(H,21,22)/t10-,11-/m0/s1
InChIKeyWPRBJKDQPRQRID-QWRGUYRKSA-N
XLogP2.65
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid (CID 57105917) is (2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid is O=C(O)[C@H](Cc1cc2ccccc2o1)NC(=O)[C@H](CS)C(F)(F)F.
What is the InChIKey of (2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
The InChIKey is WPRBJKDQPRQRID-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H14F3NO4S/c16-15(17,18)10(7-24)13(20)19-11(14(21)22)6-9-5-8-3-1-2-4-12(8)23-9/h1-5,10-11,24H,6-7H2,(H,19,20)(H,21,22)/t10-,11-/m0/s1.
What are the key properties of (2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid?
(2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid has a molecular weight of 361.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzofuran-2-yl)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 57105917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).