2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid

C8H16N2O6S — CID 155273306

IUPAC2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid
SMILESCC(=O)NC(CO)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/C5H9NO4.C3H7NO2S/c1-3(8)6-4(2-7)5(9)10;4-2(1-7)3(5)6/h4,7H,2H2,1H3,(H,6,8)(H,9,10);2,7H,1,4H2,(H,5,6)
InChIKeyXYLBVPLNZCPVON-UHFFFAOYSA-N
MW268.29 g/mol
LogP-2.10
Rot. Bonds5

About 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid

2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid (PubChem CID 155273306) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid
PubChem CID155273306
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid
SMILESCC(=O)NC(CO)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/C5H9NO4.C3H7NO2S/c1-3(8)6-4(2-7)5(9)10;4-2(1-7)3(5)6/h4,7H,2H2,1H3,(H,6,8)(H,9,10);2,7H,1,4H2,(H,5,6)
InChIKeyXYLBVPLNZCPVON-UHFFFAOYSA-N
XLogP-2.10
TPSA149.95 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.29
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145454699
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
N-[(2R)-1-hydroxy-3-oxobutan-2-yl]acetamide
CID 90242919
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18260774
CID 170171957
CID 170171957

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid (CID 155273306) is 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid is CC(=O)NC(CO)C(=O)O.NC(CS)C(=O)O.
What is the InChIKey of 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid?
The InChIKey is XYLBVPLNZCPVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4.C3H7NO2S/c1-3(8)6-4(2-7)5(9)10;4-2(1-7)3(5)6/h4,7H,2H2,1H3,(H,6,8)(H,9,10);2,7H,1,4H2,(H,5,6).
What are the key properties of 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid?
2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of -2.10, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 155273306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).