(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid

C10H16N2O6S2 — CID 11461484

IUPAC(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
SMILESCC(=O)N[C@H](CSSC[C@@H](NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKeyYTPQSLLEROSACP-HTQZYQBOSA-N
MW324.38 g/mol
LogP-0.45
Rot. Bonds9

About (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid

(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 11461484) has the molecular formula C10H16N2O6S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
PubChem CID11461484
Molecular FormulaC10H16N2O6S2
Molecular Weight324.38 g/mol
Exact Mass324.04
IUPAC Name(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
SMILESCC(=O)N[C@H](CSSC[C@@H](NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKeyYTPQSLLEROSACP-HTQZYQBOSA-N
XLogP-0.45
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
CID 170171957
CID 170171957
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid
CID 165173021
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid (CID 11461484) is (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid is CC(=O)N[C@H](CSSC[C@@H](NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid?
The InChIKey is YTPQSLLEROSACP-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid?
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 324.38 g/mol, XLogP of -0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 11461484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).