2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid

C10H15NO7S — CID 155094410

IUPAC2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid
SMILESCOC(=O)[C@H](CSC(CC(=O)O)C(=O)O)NC(C)=O
InChIInChI=1S/C10H15NO7S/c1-5(12)11-6(10(17)18-2)4-19-7(9(15)16)3-8(13)14/h6-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1
InChIKeyAOZIMVARQOUTRA-PKPIPKONSA-N
MW293.30 g/mol
LogP-0.67
Rot. Bonds8

About 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid

2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid (PubChem CID 155094410) has the molecular formula C10H15NO7S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid
PubChem CID155094410
Molecular FormulaC10H15NO7S
Molecular Weight293.30 g/mol
Exact Mass293.06
IUPAC Name2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid
SMILESCOC(=O)[C@H](CSC(CC(=O)O)C(=O)O)NC(C)=O
InChIInChI=1S/C10H15NO7S/c1-5(12)11-6(10(17)18-2)4-19-7(9(15)16)3-8(13)14/h6-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1
InChIKeyAOZIMVARQOUTRA-PKPIPKONSA-N
XLogP-0.67
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate
CID 118001317
methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
CID 107770169
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893
2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid
CID 59705729
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
CID 23622931

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid?
The IUPAC name of 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid (CID 155094410) is 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid.
What is the SMILES notation for 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid?
The canonical SMILES for 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid is COC(=O)[C@H](CSC(CC(=O)O)C(=O)O)NC(C)=O.
What is the InChIKey of 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid?
The InChIKey is AOZIMVARQOUTRA-PKPIPKONSA-N. The full InChI is InChI=1S/C10H15NO7S/c1-5(12)11-6(10(17)18-2)4-19-7(9(15)16)3-8(13)14/h6-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1.
What are the key properties of 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid?
2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid has a molecular weight of 293.30 g/mol, XLogP of -0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid is sourced from PubChem (CID 155094410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).