(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid

C9H19NO3S — CID 57060848

IUPAC(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid
SMILESCCC(O)CCCSC[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-2-7(11)4-3-5-14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyQGRSQQXYHKHTQW-MQWKRIRWSA-N
MW221.32 g/mol
LogP0.68
Rot. Bonds8

About (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid

(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid (PubChem CID 57060848) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid
PubChem CID57060848
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid
SMILESCCC(O)CCCSC[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-2-7(11)4-3-5-14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyQGRSQQXYHKHTQW-MQWKRIRWSA-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

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
2-amino-5-(2-methylpropylsulfanyl)pentanoic acid
CID 174774696
2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid
CID 43385480
(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652
2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
CID 43807856
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968
(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid
CID 54372830
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
(3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one
CID 162132156

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid (CID 57060848) is (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid is CCC(O)CCCSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid?
The InChIKey is QGRSQQXYHKHTQW-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-2-7(11)4-3-5-14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7?,8-/m0/s1.
What are the key properties of (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid?
(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic 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 (2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid is sourced from PubChem (CID 57060848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).