2-acetamido-3-sulfanylpropanoic acid;azane

C5H12N2O3S — CID 14369897

IUPAC2-acetamido-3-sulfanylpropanoic acid;azane
SMILESCC(=O)NC(CS)C(=O)O.N
InChIInChI=1S/C5H9NO3S.H3N/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);1H3
InChIKeyRFLFZJJUEFPEPN-UHFFFAOYSA-N
MW180.23 g/mol
LogP-0.33
Rot. Bonds3

About 2-acetamido-3-sulfanylpropanoic acid;azane

2-acetamido-3-sulfanylpropanoic acid;azane (PubChem CID 14369897) has the molecular formula C5H12N2O3S and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-acetamido-3-sulfanylpropanoic acid;azane.

Molecular Properties

Compound Name2-acetamido-3-sulfanylpropanoic acid;azane
PubChem CID14369897
Molecular FormulaC5H12N2O3S
Molecular Weight180.23 g/mol
Exact Mass180.06
IUPAC Name2-acetamido-3-sulfanylpropanoic acid;azane
SMILESCC(=O)NC(CS)C(=O)O.N
InChIInChI=1S/C5H9NO3S.H3N/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);1H3
InChIKeyRFLFZJJUEFPEPN-UHFFFAOYSA-N
XLogP-0.33
TPSA101.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol
CID 74947454
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
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
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-sulfanylpropanoic acid
CID 102595279
tris((2R)-2-acetamido-3-sulfanylpropanoate);gold(3+)
CID 159067703
lithium 2-acetamido-3-sulfanylpropanoate
CID 87246334
sodium 2-acetamido-3-sulfanylpropanoate
CID 23678797

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;azane?
The IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;azane (CID 14369897) is 2-acetamido-3-sulfanylpropanoic acid;azane.
What is the SMILES notation for 2-acetamido-3-sulfanylpropanoic acid;azane?
The canonical SMILES for 2-acetamido-3-sulfanylpropanoic acid;azane is CC(=O)NC(CS)C(=O)O.N.
What is the InChIKey of 2-acetamido-3-sulfanylpropanoic acid;azane?
The InChIKey is RFLFZJJUEFPEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S.H3N/c1-3(7)6-4(2-10)5(8)9;/h4,10H,2H2,1H3,(H,6,7)(H,8,9);1H3.
What are the key properties of 2-acetamido-3-sulfanylpropanoic acid;azane?
2-acetamido-3-sulfanylpropanoic acid;azane has a molecular weight of 180.23 g/mol, XLogP of -0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-sulfanylpropanoic acid;azane is sourced from PubChem (CID 14369897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).