2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid

C8H15NO4S — CID 3371179

IUPAC2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSCCCO)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)
InChIKeyFMWPQZPFBAHHMB-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.31
Rot. Bonds7

About 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid

2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid (PubChem CID 3371179) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid
PubChem CID3371179
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSCCCO)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)
InChIKeyFMWPQZPFBAHHMB-UHFFFAOYSA-N
XLogP-0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.31
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 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid (CID 3371179) is 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid is CC(=O)NC(CSCCCO)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid?
The InChIKey is FMWPQZPFBAHHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid?
2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid is sourced from PubChem (CID 3371179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).