(2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid

C14H25NO5S — CID 124929285

IUPAC(2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid
SMILESCCCCC[C@@H]1O[C@H](O)C[C@H]1SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C14H25NO5S/c1-3-4-5-6-11-12(7-13(17)20-11)21-8-10(14(18)19)15-9(2)16/h10-13,17H,3-8H2,1-2H3,(H,15,16)(H,18,19)/t10-,11-,12+,13-/m0/s1
InChIKeyDEWNQQSQBYUUAE-RVMXOQNASA-N
MW319.42 g/mol
LogP1.37
Rot. Bonds9

About (2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid (PubChem CID 124929285) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid
PubChem CID124929285
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name(2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid
SMILESCCCCC[C@@H]1O[C@H](O)C[C@H]1SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C14H25NO5S/c1-3-4-5-6-11-12(7-13(17)20-11)21-8-10(14(18)19)15-9(2)16/h10-13,17H,3-8H2,1-2H3,(H,15,16)(H,18,19)/t10-,11-,12+,13-/m0/s1
InChIKeyDEWNQQSQBYUUAE-RVMXOQNASA-N
XLogP1.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid (CID 124929285) is (2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid is CCCCC[C@@H]1O[C@H](O)C[C@H]1SC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid?
The InChIKey is DEWNQQSQBYUUAE-RVMXOQNASA-N. The full InChI is InChI=1S/C14H25NO5S/c1-3-4-5-6-11-12(7-13(17)20-11)21-8-10(14(18)19)15-9(2)16/h10-13,17H,3-8H2,1-2H3,(H,15,16)(H,18,19)/t10-,11-,12+,13-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid has a molecular weight of 319.42 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 124929285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).