2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid

C16H25NO7S — CID 129066228

IUPAC2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)SC(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C16H25NO7S/c1-10(18)17-12(13(19)20)16(2,3)25-15(22)24-9-23-14(21)11-7-5-4-6-8-11/h11-12H,4-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBYNMPEWOJFIRNW-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.31
Rot. Bonds7

About 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid

2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid (PubChem CID 129066228) has the molecular formula C16H25NO7S and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
PubChem CID129066228
Molecular FormulaC16H25NO7S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)SC(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C16H25NO7S/c1-10(18)17-12(13(19)20)16(2,3)25-15(22)24-9-23-14(21)11-7-5-4-6-8-11/h11-12H,4-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBYNMPEWOJFIRNW-UHFFFAOYSA-N
XLogP2.31
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.31
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'}

Analyze 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
CID 129066230
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
CID 142436134
(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 142436501
(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid
CID 142436708
3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 157372433
(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid
CID 126705034
(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 157432691
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
CID 100944737
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436546
2-methoxyethoxymethyl cyclohexanecarboxylate
CID 11287380
(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 61188083

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid (CID 129066228) is 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid is CC(=O)NC(C(=O)O)C(C)(C)SC(=O)OCOC(=O)C1CCCCC1.
What is the InChIKey of 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid?
The InChIKey is BYNMPEWOJFIRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7S/c1-10(18)17-12(13(19)20)16(2,3)25-15(22)24-9-23-14(21)11-7-5-4-6-8-11/h11-12H,4-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid?
2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid has a molecular weight of 375.44 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 129066228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).