2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid

C15H23NO7S — CID 146636866

IUPAC2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid
SMILESC/C1=C/C=C(/C)C2C(CS(=O)CC(N)C(=O)O)OC(O1)C(O)C2O
InChIInChI=1S/C15H23NO7S/c1-7-3-4-8(2)22-15-13(18)12(17)11(7)10(23-15)6-24(21)5-9(16)14(19)20/h3-4,9-13,15,17-18H,5-6,16H2,1-2H3,(H,19,20)/b7-3-,8-4-
InChIKeyQCBUUSLXDANWLN-VHOZIDCHSA-N
MW361.42 g/mol
LogP-0.91
Rot. Bonds5

About 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid

2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid (PubChem CID 146636866) has the molecular formula C15H23NO7S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid
PubChem CID146636866
Molecular FormulaC15H23NO7S
Molecular Weight361.42 g/mol
Exact Mass361.12
IUPAC Name2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid
SMILESC/C1=C/C=C(/C)C2C(CS(=O)CC(N)C(=O)O)OC(O1)C(O)C2O
InChIInChI=1S/C15H23NO7S/c1-7-3-4-8(2)22-15-13(18)12(17)11(7)10(23-15)6-24(21)5-9(16)14(19)20/h3-4,9-13,15,17-18H,5-6,16H2,1-2H3,(H,19,20)/b7-3-,8-4-
InChIKeyQCBUUSLXDANWLN-VHOZIDCHSA-N
XLogP-0.91
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid with MolForge

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Related Compounds

2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid
CID 140884174
2-amino-3-(2-hydroxyethylsulfinyl)propanoic acid
CID 74324904
2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 65475968
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
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(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid
CID 59922998
2-amino-3-pentylsulfinylpropanoic acid
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2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
CID 153344560
2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid
CID 74324894
(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid
CID 166509525
(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,44R,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid
CID 146366544
(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,16S,18R,21S,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid
CID 90716838
(2R)-2-amino-3-but-3-enylsulfinylpropanoic acid
CID 132934359

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid?
The IUPAC name of 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid (CID 146636866) is 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid is C/C1=C/C=C(/C)C2C(CS(=O)CC(N)C(=O)O)OC(O1)C(O)C2O.
What is the InChIKey of 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid?
The InChIKey is QCBUUSLXDANWLN-VHOZIDCHSA-N. The full InChI is InChI=1S/C15H23NO7S/c1-7-3-4-8(2)22-15-13(18)12(17)11(7)10(23-15)6-24(21)5-9(16)14(19)20/h3-4,9-13,15,17-18H,5-6,16H2,1-2H3,(H,19,20)/b7-3-,8-4-.
What are the key properties of 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid?
2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid has a molecular weight of 361.42 g/mol, XLogP of -0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid is sourced from PubChem (CID 146636866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).