(2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid

C9H17NO4S — CID 54149627

IUPAC(2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCC(C)O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(11)3-4-15-5-8(9(13)14)10-7(2)12/h6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,8-/m0/s1
InChIKeyOGVOFSHWCPHKOO-XDKWHASVSA-N
MW235.30 g/mol
LogP0.08
Rot. Bonds7

About (2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid (PubChem CID 54149627) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid
PubChem CID54149627
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCC(C)O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(11)3-4-15-5-8(9(13)14)10-7(2)12/h6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,8-/m0/s1
InChIKeyOGVOFSHWCPHKOO-XDKWHASVSA-N
XLogP0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.08
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-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid (CID 54149627) is (2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCCC(C)O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid?
The InChIKey is OGVOFSHWCPHKOO-XDKWHASVSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(11)3-4-15-5-8(9(13)14)10-7(2)12/h6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3-hydroxybutylsulfanyl)propanoic acid is sourced from PubChem (CID 54149627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).