acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate

C7H13NO3S3 — CID 88524488

IUPACacetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate
SMILESCSSN(C)[C@@H](CS)C(=O)OC(C)=O
InChIInChI=1S/C7H13NO3S3/c1-5(9)11-7(10)6(4-12)8(2)14-13-3/h6,12H,4H2,1-3H3/t6-/m0/s1
InChIKeyXBGMJYXOIHIQSI-LURJTMIESA-N
MW255.39 g/mol
LogP1.23
Rot. Bonds5

About acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate

acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate (PubChem CID 88524488) has the molecular formula C7H13NO3S3 and a molecular weight of 255.39 g/mol. Its IUPAC name is acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameacetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate
PubChem CID88524488
Molecular FormulaC7H13NO3S3
Molecular Weight255.39 g/mol
Exact Mass255.01
IUPAC Nameacetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate
SMILESCSSN(C)[C@@H](CS)C(=O)OC(C)=O
InChIInChI=1S/C7H13NO3S3/c1-5(9)11-7(10)6(4-12)8(2)14-13-3/h6,12H,4H2,1-3H3/t6-/m0/s1
InChIKeyXBGMJYXOIHIQSI-LURJTMIESA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate
CID 88726103
acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
acetyl (4S)-4-methyl-5-sulfanylpentanoate
CID 174690717
(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid
CID 166520094
2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 175074157
acetyl 2-phenyl-3-sulfanylpropanoate
CID 141200129
disodium;diacetyl 2-hydroxybutanedioate;hydride
CID 175235846
acetyl (2R)-2-aminopropanoate
CID 11829476
(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
CID 88518958
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104

Frequently Asked Questions

What is the IUPAC name of acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate?
The IUPAC name of acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate (CID 88524488) is acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate.
What is the SMILES notation for acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate?
The canonical SMILES for acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate is CSSN(C)[C@@H](CS)C(=O)OC(C)=O.
What is the InChIKey of acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate?
The InChIKey is XBGMJYXOIHIQSI-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO3S3/c1-5(9)11-7(10)6(4-12)8(2)14-13-3/h6,12H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate?
acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate has a molecular weight of 255.39 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2R)-2-[methyl-(methyldisulfanyl)amino]-3-sulfanylpropanoate is sourced from PubChem (CID 88524488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).