2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol

C10H21NO8S — CID 74947454

IUPAC2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol
SMILESCC(=O)NC(CS)C(=O)O.OCC(O)C(O)C(O)CO
InChIInChI=1S/C5H9NO3S.C5H12O5/c1-3(7)6-4(2-10)5(8)9;6-1-3(8)5(10)4(9)2-7/h4,10H,2H2,1H3,(H,6,7)(H,8,9);3-10H,1-2H2
InChIKeyPEZWDPDXQGIOTK-UHFFFAOYSA-N
MW315.34 g/mol
LogP-3.44
Rot. Bonds7

About 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol

2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol (PubChem CID 74947454) has the molecular formula C10H21NO8S and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol
PubChem CID74947454
Molecular FormulaC10H21NO8S
Molecular Weight315.34 g/mol
Exact Mass315.10
IUPAC Name2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol
SMILESCC(=O)NC(CS)C(=O)O.OCC(O)C(O)C(O)CO
InChIInChI=1S/C5H9NO3S.C5H12O5/c1-3(7)6-4(2-10)5(8)9;6-1-3(8)5(10)4(9)2-7/h4,10H,2H2,1H3,(H,6,7)(H,8,9);3-10H,1-2H2
InChIKeyPEZWDPDXQGIOTK-UHFFFAOYSA-N
XLogP-3.44
TPSA167.55 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.34
LogP ≤ 5-3.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 155273306
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
2-acetamido-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylpropanamide
CID 107769892
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
(2R)-2-acetamido-3-sulfanylpropanoic acid;2-(2-sulfanylpropanoylamino)acetic acid
CID 158370316
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol?
The IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol (CID 74947454) is 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol.
What is the SMILES notation for 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol?
The canonical SMILES for 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol is CC(=O)NC(CS)C(=O)O.OCC(O)C(O)C(O)CO.
What is the InChIKey of 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol?
The InChIKey is PEZWDPDXQGIOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S.C5H12O5/c1-3(7)6-4(2-10)5(8)9;6-1-3(8)5(10)4(9)2-7/h4,10H,2H2,1H3,(H,6,7)(H,8,9);3-10H,1-2H2.
What are the key properties of 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol?
2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol has a molecular weight of 315.34 g/mol, XLogP of -3.44, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 74947454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).