(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid

C9H19NO3S — CID 14676652

IUPAC(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
SMILESN[C@@H](CSCCCCCCO)C(=O)O
InChIInChI=1S/C9H19NO3S/c10-8(9(12)13)7-14-6-4-2-1-3-5-11/h8,11H,1-7,10H2,(H,12,13)/t8-/m0/s1
InChIKeyDPXFDDPGRVAETQ-QMMMGPOBSA-N
MW221.32 g/mol
LogP0.68
Rot. Bonds9

About (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid

(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid (PubChem CID 14676652) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
PubChem CID14676652
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
SMILESN[C@@H](CSCCCCCCO)C(=O)O
InChIInChI=1S/C9H19NO3S/c10-8(9(12)13)7-14-6-4-2-1-3-5-11/h8,11H,1-7,10H2,(H,12,13)/t8-/m0/s1
InChIKeyDPXFDDPGRVAETQ-QMMMGPOBSA-N
XLogP0.68
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid (CID 14676652) is (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid is N[C@@H](CSCCCCCCO)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid?
The InChIKey is DPXFDDPGRVAETQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO3S/c10-8(9(12)13)7-14-6-4-2-1-3-5-11/h8,11H,1-7,10H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid?
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid has a molecular weight of 221.32 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid is sourced from PubChem (CID 14676652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).