(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid

C12H15NO2S — CID 66419315

IUPAC(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
SMILESN[C@@H](CSCC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C12H15NO2S/c13-11(12(14)15)7-16-6-9-5-8-3-1-2-4-10(8)9/h1-4,9,11H,5-7,13H2,(H,14,15)/t9?,11-/m0/s1
InChIKeyGYDMFYCNZXPRDM-UMJHXOGRSA-N
MW237.32 g/mol
LogP1.47
Rot. Bonds5

About (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid

(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid (PubChem CID 66419315) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
PubChem CID66419315
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
SMILESN[C@@H](CSCC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C12H15NO2S/c13-11(12(14)15)7-16-6-9-5-8-3-1-2-4-10(8)9/h1-4,9,11H,5-7,13H2,(H,14,15)/t9?,11-/m0/s1
InChIKeyGYDMFYCNZXPRDM-UMJHXOGRSA-N
XLogP1.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
(2S)-2-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
CID 107773515
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
CID 66419915
methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate
CID 66419714
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 79223038
4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 104680979
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one
CID 116553051
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dimethylbutanoic acid
CID 83147914
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid (CID 66419315) is (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid is N[C@@H](CSCC1Cc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid?
The InChIKey is GYDMFYCNZXPRDM-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H15NO2S/c13-11(12(14)15)7-16-6-9-5-8-3-1-2-4-10(8)9/h1-4,9,11H,5-7,13H2,(H,14,15)/t9?,11-/m0/s1.
What are the key properties of (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid?
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid has a molecular weight of 237.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 66419315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).