(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid

C15H25NO7S — CID 142436708

IUPAC(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](C(=O)O)C(C)(C)SC(=O)O[C@@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H25NO7S/c1-8(17)16-10(11(18)19)15(6,7)24-13(21)23-9(2)22-12(20)14(3,4)5/h9-10H,1-7H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyOHARDHABBHZSAL-UWVGGRQHSA-N
MW363.43 g/mol
LogP2.16
Rot. Bonds6

About (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid

(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid (PubChem CID 142436708) has the molecular formula C15H25NO7S and a molecular weight of 363.43 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid
PubChem CID142436708
Molecular FormulaC15H25NO7S
Molecular Weight363.43 g/mol
Exact Mass363.14
IUPAC Name(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](C(=O)O)C(C)(C)SC(=O)O[C@@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H25NO7S/c1-8(17)16-10(11(18)19)15(6,7)24-13(21)23-9(2)22-12(20)14(3,4)5/h9-10H,1-7H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyOHARDHABBHZSAL-UWVGGRQHSA-N
XLogP2.16
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
CID 129066230
2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 129066228
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
CID 100944737
(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 142436501
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
CID 158576596
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
CID 142436134
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 59371128
2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467424
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid
CID 123712094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid (CID 142436708) is (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid is CC(=O)N[C@@H](C(=O)O)C(C)(C)SC(=O)O[C@@H](C)OC(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid?
The InChIKey is OHARDHABBHZSAL-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H25NO7S/c1-8(17)16-10(11(18)19)15(6,7)24-13(21)23-9(2)22-12(20)14(3,4)5/h9-10H,1-7H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid?
(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid has a molecular weight of 363.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 142436708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).