methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate

C10H19NO5S — CID 25268517

IUPACmethyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSCC[C@@H](O)CO)NC(C)=O
InChIInChI=1S/C10H19NO5S/c1-7(13)11-9(10(15)16-2)6-17-4-3-8(14)5-12/h8-9,12,14H,3-6H2,1-2H3,(H,11,13)/t8-,9+/m1/s1
InChIKeyIVUMHACRXFMUAX-BDAKNGLRSA-N
MW265.33 g/mol
LogP-0.86
Rot. Bonds8

About methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate

methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate (PubChem CID 25268517) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate
PubChem CID25268517
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Namemethyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSCC[C@@H](O)CO)NC(C)=O
InChIInChI=1S/C10H19NO5S/c1-7(13)11-9(10(15)16-2)6-17-4-3-8(14)5-12/h8-9,12,14H,3-6H2,1-2H3,(H,11,13)/t8-,9+/m1/s1
InChIKeyIVUMHACRXFMUAX-BDAKNGLRSA-N
XLogP-0.86
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
CID 23622931
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate
CID 155886469
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate
CID 107746375
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
CID 107770169
2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid
CID 155094410
methyl (2S)-2-acetamidobutanoate
CID 11084154

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate (CID 25268517) is methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate is COC(=O)[C@H](CSCC[C@@H](O)CO)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate?
The InChIKey is IVUMHACRXFMUAX-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-7(13)11-9(10(15)16-2)6-17-4-3-8(14)5-12/h8-9,12,14H,3-6H2,1-2H3,(H,11,13)/t8-,9+/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate?
methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate has a molecular weight of 265.33 g/mol, XLogP of -0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate is sourced from PubChem (CID 25268517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).