(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid

C13H17NO8S — CID 142436501

IUPAC(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
SMILESCC(=O)N[C@@H](C(=O)O)C(C)(C)SC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C13H17NO8S/c1-6-8(22-11(18)21-6)5-20-12(19)23-13(3,4)9(10(16)17)14-7(2)15/h9H,5H2,1-4H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyKMJUZEVIPHPPQV-VIFPVBQESA-N
MW347.35 g/mol
LogP1.28
Rot. Bonds6

About (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid

(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid (PubChem CID 142436501) has the molecular formula C13H17NO8S and a molecular weight of 347.35 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
PubChem CID142436501
Molecular FormulaC13H17NO8S
Molecular Weight347.35 g/mol
Exact Mass347.07
IUPAC Name(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
SMILESCC(=O)N[C@@H](C(=O)O)C(C)(C)SC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C13H17NO8S/c1-6-8(22-11(18)21-6)5-20-12(19)23-13(3,4)9(10(16)17)14-7(2)15/h9H,5H2,1-4H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyKMJUZEVIPHPPQV-VIFPVBQESA-N
XLogP1.28
TPSA136.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 135337985
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436546
methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
CID 126707925
propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
CID 142436427
methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate
CID 142436429
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
CID 129066230
methyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299838
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-acetyloxy-2-methylpropanoate
CID 162724657
4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
ethyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299839
2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 129066228

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid (CID 142436501) is (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid is CC(=O)N[C@@H](C(=O)O)C(C)(C)SC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid?
The InChIKey is KMJUZEVIPHPPQV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO8S/c1-6-8(22-11(18)21-6)5-20-12(19)23-13(3,4)9(10(16)17)14-7(2)15/h9H,5H2,1-4H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid?
(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid has a molecular weight of 347.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid is sourced from PubChem (CID 142436501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).