2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate

C10H19NO4S — CID 87543786

IUPAC2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate
SMILESCCCCOC(=O)NC(C)(C(=O)[O-])[S+](C)C
InChIInChI=1S/C10H19NO4S/c1-5-6-7-15-9(14)11-10(2,8(12)13)16(3)4/h5-7H2,1-4H3,(H-,11,12,13,14)
InChIKeyCQTGPJIKWWXCTO-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.14
Rot. Bonds6

About 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate

2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate (PubChem CID 87543786) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate
PubChem CID87543786
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate
SMILESCCCCOC(=O)NC(C)(C(=O)[O-])[S+](C)C
InChIInChI=1S/C10H19NO4S/c1-5-6-7-15-9(14)11-10(2,8(12)13)16(3)4/h5-7H2,1-4H3,(H-,11,12,13,14)
InChIKeyCQTGPJIKWWXCTO-UHFFFAOYSA-N
XLogP-0.14
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-2-propylpentanoic acid
CID 87963773
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
(butoxycarbonylamino) 2,2-dimethylpropanoate
CID 174862804
4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid
CID 54584287
2,2-bis(butoxycarbonylamino)butanedioic acid
CID 21313448
2-(butoxycarbonylamino)-2-hydroxypentanoic acid
CID 87889866
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
butoxycarbonylcarbamic acid
CID 22136826
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid
CID 71593431
4-(2-carboxyethyl)-4-(docosoxycarbonylamino)heptanedioic acid
CID 44572434
butyl N-(2-amino-2-oxoethoxy)carbamate
CID 54092623

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate?
The IUPAC name of 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate (CID 87543786) is 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate.
What is the SMILES notation for 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate?
The canonical SMILES for 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate is CCCCOC(=O)NC(C)(C(=O)[O-])[S+](C)C.
What is the InChIKey of 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate?
The InChIKey is CQTGPJIKWWXCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-5-6-7-15-9(14)11-10(2,8(12)13)16(3)4/h5-7H2,1-4H3,(H-,11,12,13,14).
What are the key properties of 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate?
2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate has a molecular weight of 249.33 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-2-dimethylsulfoniopropanoate is sourced from PubChem (CID 87543786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).