(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid

C10H16N2O8S2 — CID 57304423

IUPAC(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)[C@H](CS(=O)(=O)O)NC(C)=O)C(=O)O
InChIInChI=1S/C10H16N2O8S2/c1-5(13)11-7(9(15)16)3-21-10(17)8(12-6(2)14)4-22(18,19)20/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,18,19,20)/t7-,8-/m0/s1
InChIKeyRXRZKQOYGKZBSZ-YUMQZZPRSA-N
MW356.38 g/mol
LogP-1.77
Rot. Bonds8

About (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid (PubChem CID 57304423) has the molecular formula C10H16N2O8S2 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
PubChem CID57304423
Molecular FormulaC10H16N2O8S2
Molecular Weight356.38 g/mol
Exact Mass356.03
IUPAC Name(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)[C@H](CS(=O)(=O)O)NC(C)=O)C(=O)O
InChIInChI=1S/C10H16N2O8S2/c1-5(13)11-7(9(15)16)3-21-10(17)8(12-6(2)14)4-22(18,19)20/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,18,19,20)/t7-,8-/m0/s1
InChIKeyRXRZKQOYGKZBSZ-YUMQZZPRSA-N
XLogP-1.77
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
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CID 58429801
(2R)-2-acetamido-3-[(2S)-2-[acetyl(benzoyl)amino]-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57099376
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid
CID 71333289
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
CID 107774310

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid (CID 57304423) is (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(=O)[C@H](CS(=O)(=O)O)NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid?
The InChIKey is RXRZKQOYGKZBSZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16N2O8S2/c1-5(13)11-7(9(15)16)3-21-10(17)8(12-6(2)14)4-22(18,19)20/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,18,19,20)/t7-,8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid has a molecular weight of 356.38 g/mol, XLogP of -1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 57304423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).