(2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

C15H18O3S — CID 129410508

IUPAC(2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCC(=O)SC[C@@H](C(=O)O)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C15H18O3S/c1-10(16)19-9-14(15(17)18)13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,13-14H,4,6,8-9H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyVANHGGWYCKWJTE-ZIAGYGMSSA-N
MW278.37 g/mol
LogP3.09
Rot. Bonds4

About (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

(2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 129410508) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID129410508
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name(2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCC(=O)SC[C@@H](C(=O)O)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C15H18O3S/c1-10(16)19-9-14(15(17)18)13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,13-14H,4,6,8-9H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyVANHGGWYCKWJTE-ZIAGYGMSSA-N
XLogP3.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid
CID 23057353
2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 140759820
1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 63247593
ethane;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 144539733
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
CID 55242082
(2S)-2-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
CID 107773515
2-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 64906726
3-ethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pentan-1-ol
CID 82920616
2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43652090
5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
CID 59125395
(4-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410560
2-methyl-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 62674806

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (CID 129410508) is (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is CC(=O)SC[C@@H](C(=O)O)[C@@H]1CCCc2ccccc21.
What is the InChIKey of (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is VANHGGWYCKWJTE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H18O3S/c1-10(16)19-9-14(15(17)18)13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,13-14H,4,6,8-9H2,1H3,(H,17,18)/t13-,14-/m1/s1.
What are the key properties of (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
(2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 278.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetylsulfanyl-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 129410508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).