(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)

C15H27N3O9S3 — CID 87596071

IUPAC(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
SMILESCC(=O)N[C@@H](CS)C(=O)O.CC(=O)N[C@@H](CS)C(=O)O.CC(=O)N[C@H](CS)C(=O)O
InChIInChI=1S/3C5H9NO3S/c3*1-3(7)6-4(2-10)5(8)9/h3*4,10H,2H2,1H3,(H,6,7)(H,8,9)/t3*4-/m100/s1
InChIKeyDHVAKDKERMADKY-PTWGOLBCSA-N
MW489.59 g/mol
LogP-1.48
Rot. Bonds9

About (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)

(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid) (PubChem CID 87596071) has the molecular formula C15H27N3O9S3 and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid).

Molecular Properties

Compound Name(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
PubChem CID87596071
Molecular FormulaC15H27N3O9S3
Molecular Weight489.59 g/mol
Exact Mass489.09
IUPAC Name(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
SMILESCC(=O)N[C@@H](CS)C(=O)O.CC(=O)N[C@@H](CS)C(=O)O.CC(=O)N[C@H](CS)C(=O)O
InChIInChI=1S/3C5H9NO3S/c3*1-3(7)6-4(2-10)5(8)9/h3*4,10H,2H2,1H3,(H,6,7)(H,8,9)/t3*4-/m100/s1
InChIKeyDHVAKDKERMADKY-PTWGOLBCSA-N
XLogP-1.48
TPSA199.20 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 5-1.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid) with MolForge

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Related Compounds

2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
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 (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)?
The IUPAC name of (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid) (CID 87596071) is (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid).
What is the SMILES notation for (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)?
The canonical SMILES for (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid) is CC(=O)N[C@@H](CS)C(=O)O.CC(=O)N[C@@H](CS)C(=O)O.CC(=O)N[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)?
The InChIKey is DHVAKDKERMADKY-PTWGOLBCSA-N. The full InChI is InChI=1S/3C5H9NO3S/c3*1-3(7)6-4(2-10)5(8)9/h3*4,10H,2H2,1H3,(H,6,7)(H,8,9)/t3*4-/m100/s1.
What are the key properties of (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)?
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid) has a molecular weight of 489.59 g/mol, XLogP of -1.48, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid) is sourced from PubChem (CID 87596071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).