(2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid

C12H19NO3 — CID 154471118

IUPAC(2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid
SMILESCC1(O)C=C2CCCC([C@H](N)C(=O)O)(C2)C1
InChIInChI=1S/C12H19NO3/c1-11(16)5-8-3-2-4-12(6-8,7-11)9(13)10(14)15/h5,9,16H,2-4,6-7,13H2,1H3,(H,14,15)/t9-,11?,12?/m1/s1
InChIKeyLVCKHOBESNCHQL-OIKLOGQESA-N
MW225.29 g/mol
LogP1.04
Rot. Bonds2

About (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid

(2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid (PubChem CID 154471118) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid
PubChem CID154471118
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid
SMILESCC1(O)C=C2CCCC([C@H](N)C(=O)O)(C2)C1
InChIInChI=1S/C12H19NO3/c1-11(16)5-8-3-2-4-12(6-8,7-11)9(13)10(14)15/h5,9,16H,2-4,6-7,13H2,1H3,(H,14,15)/t9-,11?,12?/m1/s1
InChIKeyLVCKHOBESNCHQL-OIKLOGQESA-N
XLogP1.04
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylbicyclo[3.3.1]non-4-ene-1,3-diol
CID 123281164
5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid
CID 166689809
(2S)-2-amino-2-[(3S)-3,5-dihydroxy-1-adamantyl]acetic acid
CID 70881719
(2S)-2-amino-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)acetic acid;hydrochloride
CID 16663637
2-amino-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetic acid;hydrochloride
CID 135392726
2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde
CID 163829448
2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid
CID 149475750
2-amino-2-(1-methoxycyclobutyl)acetic acid
CID 119032100
1-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid
CID 22708862
2-amino-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
CID 114438010
2-(1-adamantyl)-2-aminoacetic acid;hydrochloride
CID 75301043
2-(1-adamantyl)-2-aminoacetic acid;dihydrochloride
CID 131675912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid (CID 154471118) is (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid is CC1(O)C=C2CCCC([C@H](N)C(=O)O)(C2)C1.
What is the InChIKey of (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid?
The InChIKey is LVCKHOBESNCHQL-OIKLOGQESA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(16)5-8-3-2-4-12(6-8,7-11)9(13)10(14)15/h5,9,16H,2-4,6-7,13H2,1H3,(H,14,15)/t9-,11?,12?/m1/s1.
What are the key properties of (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid?
(2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid has a molecular weight of 225.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid is sourced from PubChem (CID 154471118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).