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

C11H17NO4 — CID 142518829

IUPAC(2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
SMILESN[C@](CO)(C(=O)O)[C@H](O)C1CC2C=CC1C2
InChIInChI=1S/C11H17NO4/c12-11(5-13,10(15)16)9(14)8-4-6-1-2-7(8)3-6/h1-2,6-9,13-14H,3-5,12H2,(H,15,16)/t6?,7?,8?,9-,11+/m1/s1
InChIKeyLKELBQBZACNXQR-NFLFLZQCSA-N
MW227.26 g/mol
LogP-0.67
Rot. Bonds4

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

(2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid (PubChem CID 142518829) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
PubChem CID142518829
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
SMILESN[C@](CO)(C(=O)O)[C@H](O)C1CC2C=CC1C2
InChIInChI=1S/C11H17NO4/c12-11(5-13,10(15)16)9(14)8-4-6-1-2-7(8)3-6/h1-2,6-9,13-14H,3-5,12H2,(H,15,16)/t6?,7?,8?,9-,11+/m1/s1
InChIKeyLKELBQBZACNXQR-NFLFLZQCSA-N
XLogP-0.67
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid
CID 153493874
(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 124525084
2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoic acid
CID 61499787
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-ol
CID 130937613
5-(1,3,3,3-tetrachloropropyl)bicyclo[2.2.1]hept-2-ene
CID 101408843
[(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate
CID 59886659
3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanamide
CID 43777460
5-(difluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 22023885
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-ethylpentan-1-ol
CID 59039372
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid
CID 159487796
2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid
CID 68540334
methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate
CID 60782530

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid (CID 142518829) is (2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid is N[C@](CO)(C(=O)O)[C@H](O)C1CC2C=CC1C2.
What is the InChIKey of (2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid?
The InChIKey is LKELBQBZACNXQR-NFLFLZQCSA-N. The full InChI is InChI=1S/C11H17NO4/c12-11(5-13,10(15)16)9(14)8-4-6-1-2-7(8)3-6/h1-2,6-9,13-14H,3-5,12H2,(H,15,16)/t6?,7?,8?,9-,11+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid?
(2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid has a molecular weight of 227.26 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid is sourced from PubChem (CID 142518829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).