(3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid

C21H24O3S — CID 44640132

IUPAC(3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid
SMILESCC(C)[C@H](SC(=O)C[C@@H](CC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O3S/c1-15(2)21(17-11-7-4-8-12-17)25-20(24)14-18(13-19(22)23)16-9-5-3-6-10-16/h3-12,15,18,21H,13-14H2,1-2H3,(H,22,23)/t18-,21+/m1/s1
InChIKeyFCCWNLMFCBTTRL-NQIIRXRSSA-N
MW356.49 g/mol
LogP5.29
Rot. Bonds8

About (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid

(3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid (PubChem CID 44640132) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid
PubChem CID44640132
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name(3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid
SMILESCC(C)[C@H](SC(=O)C[C@@H](CC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O3S/c1-15(2)21(17-11-7-4-8-12-17)25-20(24)14-18(13-19(22)23)16-9-5-3-6-10-16/h3-12,15,18,21H,13-14H2,1-2H3,(H,22,23)/t18-,21+/m1/s1
InChIKeyFCCWNLMFCBTTRL-NQIIRXRSSA-N
XLogP5.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid?
The IUPAC name of (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid (CID 44640132) is (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid is CC(C)[C@H](SC(=O)C[C@@H](CC(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid?
The InChIKey is FCCWNLMFCBTTRL-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H24O3S/c1-15(2)21(17-11-7-4-8-12-17)25-20(24)14-18(13-19(22)23)16-9-5-3-6-10-16/h3-12,15,18,21H,13-14H2,1-2H3,(H,22,23)/t18-,21+/m1/s1.
What are the key properties of (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid?
(3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid has a molecular weight of 356.49 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 44640132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).