3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid

C7H13NO3S — CID 71374402

IUPAC3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
SMILESCCNC(=O)SCC(C)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-8-7(11)12-4-5(2)6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyICAQFRSVGCSLDC-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.17
Rot. Bonds4

About 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid

3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid (PubChem CID 71374402) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
PubChem CID71374402
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
SMILESCCNC(=O)SCC(C)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-8-7(11)12-4-5(2)6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyICAQFRSVGCSLDC-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid
CID 2817324
3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid
CID 57125447
3-(ethylcarbamoylamino)-2-methylpropanoic acid
CID 62674990
ethane;2-methylbutanoic acid
CID 87621166
ethane;N-ethyl-2-methylbutanamide
CID 145471862
N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 88729223
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
S-sulfanyl N-ethylcarbamothioate
CID 174320121
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
CID 65364497
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681

Frequently Asked Questions

What is the IUPAC name of 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid (CID 71374402) is 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid is CCNC(=O)SCC(C)C(=O)O.
What is the InChIKey of 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid?
The InChIKey is ICAQFRSVGCSLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-8-7(11)12-4-5(2)6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10).
What are the key properties of 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid?
3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid has a molecular weight of 191.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 71374402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).