(2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid

C11H17NO3S — CID 153493874

IUPAC(2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid
SMILESN[C@@](CS)(C(=O)O)[C@@H](O)C1CC2C=CC1C2
InChIInChI=1S/C11H17NO3S/c12-11(5-16,10(14)15)9(13)8-4-6-1-2-7(8)3-6/h1-2,6-9,13,16H,3-5,12H2,(H,14,15)/t6?,7?,8?,9-,11+/m0/s1
InChIKeyAWRQHUUNXFDPQK-QCSZDOTGSA-N
MW243.33 g/mol
LogP0.27
Rot. Bonds4

About (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid

(2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid (PubChem CID 153493874) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid
PubChem CID153493874
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid
SMILESN[C@@](CS)(C(=O)O)[C@@H](O)C1CC2C=CC1C2
InChIInChI=1S/C11H17NO3S/c12-11(5-16,10(14)15)9(13)8-4-6-1-2-7(8)3-6/h1-2,6-9,13,16H,3-5,12H2,(H,14,15)/t6?,7?,8?,9-,11+/m0/s1
InChIKeyAWRQHUUNXFDPQK-QCSZDOTGSA-N
XLogP0.27
TPSA83.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid?
The IUPAC name of (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid (CID 153493874) is (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid.
What is the SMILES notation for (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid?
The canonical SMILES for (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid is N[C@@](CS)(C(=O)O)[C@@H](O)C1CC2C=CC1C2.
What is the InChIKey of (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid?
The InChIKey is AWRQHUUNXFDPQK-QCSZDOTGSA-N. The full InChI is InChI=1S/C11H17NO3S/c12-11(5-16,10(14)15)9(13)8-4-6-1-2-7(8)3-6/h1-2,6-9,13,16H,3-5,12H2,(H,14,15)/t6?,7?,8?,9-,11+/m0/s1.
What are the key properties of (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid?
(2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid has a molecular weight of 243.33 g/mol, XLogP of 0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid is sourced from PubChem (CID 153493874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).