2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid

C14H21NO5S — CID 123997692

IUPAC2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid
SMILESCC1CC2CCC3OC(=O)C(C1SCC(N)C(=O)O)C23O
InChIInChI=1S/C14H21NO5S/c1-6-4-7-2-3-9-14(7,19)10(13(18)20-9)11(6)21-5-8(15)12(16)17/h6-11,19H,2-5,15H2,1H3,(H,16,17)
InChIKeyQITMDCVRBQSBHL-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.22
Rot. Bonds4

About 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid

2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid (PubChem CID 123997692) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid
PubChem CID123997692
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid
SMILESCC1CC2CCC3OC(=O)C(C1SCC(N)C(=O)O)C23O
InChIInChI=1S/C14H21NO5S/c1-6-4-7-2-3-9-14(7,19)10(13(18)20-9)11(6)21-5-8(15)12(16)17/h6-11,19H,2-5,15H2,1H3,(H,16,17)
InChIKeyQITMDCVRBQSBHL-UHFFFAOYSA-N
XLogP0.22
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-acetamido-3-[[(7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate
CID 118369955
ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate
CID 118369927
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CID 107773518
(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid
CID 64736894
(2S)-2-amino-3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 118343597
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CID 816683
(2R)-2-amino-3-(oxan-2-ylsulfanyl)propanoic acid
CID 131631691
2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid
CID 71200967
2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid
CID 123873971
2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid
CID 134594490
(2R)-2-amino-3-[[(3R)-5-[(S)-amino(carboxy)methyl]-1,2-oxazolidin-3-yl]sulfanyl]propanoic acid
CID 137348338
2-amino-3-(3-methyl-2-oxopiperidin-1-yl)propanoic acid
CID 104679872

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid (CID 123997692) is 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid is CC1CC2CCC3OC(=O)C(C1SCC(N)C(=O)O)C23O.
What is the InChIKey of 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid?
The InChIKey is QITMDCVRBQSBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-6-4-7-2-3-9-14(7,19)10(13(18)20-9)11(6)21-5-8(15)12(16)17/h6-11,19H,2-5,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid?
2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid has a molecular weight of 315.39 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 123997692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).