2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid

C12H21NO6S — CID 142436448

IUPAC2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(C)C(=O)OCOC(=O)SC(C)(C)C(N)C(=O)O
InChIInChI=1S/C12H21NO6S/c1-11(2,3)9(16)18-6-19-10(17)20-12(4,5)7(13)8(14)15/h7H,6,13H2,1-5H3,(H,14,15)
InChIKeyBHXBDEFCXJFDJH-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.59
Rot. Bonds5

About 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid

2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid (PubChem CID 142436448) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
PubChem CID142436448
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(C)C(=O)OCOC(=O)SC(C)(C)C(N)C(=O)O
InChIInChI=1S/C12H21NO6S/c1-11(2,3)9(16)18-6-19-10(17)20-12(4,5)7(13)8(14)15/h7H,6,13H2,1-5H3,(H,14,15)
InChIKeyBHXBDEFCXJFDJH-UHFFFAOYSA-N
XLogP1.59
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.59
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

(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134483035
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
phenyl (2S)-2-amino-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436648
(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 54163012
2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
CID 129066230
2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid
CID 130442227
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
methylcarbamoyloxymethyl 2,2-dimethylpropanoate
CID 126555369
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
propoxymethyl 2,2-dimethylpropanoate
CID 89008018
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
[bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate
CID 154703347

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid (CID 142436448) is 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid is CC(C)(C)C(=O)OCOC(=O)SC(C)(C)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid?
The InChIKey is BHXBDEFCXJFDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-11(2,3)9(16)18-6-19-10(17)20-12(4,5)7(13)8(14)15/h7H,6,13H2,1-5H3,(H,14,15).
What are the key properties of 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid?
2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid has a molecular weight of 307.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 142436448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).