2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid

C9H19NO3S — CID 91359681

IUPAC2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid
SMILESCCC[C@H](CCO)SCC(N)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-2-3-7(4-5-11)14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7-,8?/m1/s1
InChIKeyGTJBXOQYHBJVCS-GVHYBUMESA-N
MW221.32 g/mol
LogP0.68
Rot. Bonds8

About 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid

2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid (PubChem CID 91359681) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid
PubChem CID91359681
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid
SMILESCCC[C@H](CCO)SCC(N)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-2-3-7(4-5-11)14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7-,8?/m1/s1
InChIKeyGTJBXOQYHBJVCS-GVHYBUMESA-N
XLogP0.68
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoyl]amino]acetic acid
CID 90240979
(2R)-2-amino-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 165347808
1-hydroxyhexan-3-ylsulfanylformic acid
CID 89465038
(2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium
CID 143133293
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid
CID 83040640
(2S)-2-aminohexanoic acid;(2R)-2-aminopentanoic acid
CID 158530553
(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
CID 28744671
(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid
CID 107773329
(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
CID 107773647
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid (CID 91359681) is 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid is CCC[C@H](CCO)SCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid?
The InChIKey is GTJBXOQYHBJVCS-GVHYBUMESA-N. The full InChI is InChI=1S/C9H19NO3S/c1-2-3-7(4-5-11)14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7-,8?/m1/s1.
What are the key properties of 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid?
2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid has a molecular weight of 221.32 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 91359681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).