1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid

C10H17NO3S — CID 63959927

IUPAC1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-7(6-15-2)5-11-8(12)10(3-4-10)9(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyAQGNJSDWHVTGRV-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.97
Rot. Bonds6

About 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 63959927) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID63959927
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-7(6-15-2)5-11-8(12)10(3-4-10)9(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyAQGNJSDWHVTGRV-UHFFFAOYSA-N
XLogP0.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095026
1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide
CID 63958055
4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694
1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63959006
3-amino-N-(2-methyl-3-methylsulfanylpropyl)oxolane-3-carboxamide
CID 64892611
1-(3-methylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62096934
3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63958793
3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64894113
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983904
2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid
CID 79852021
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid
CID 103941259

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 63959927) is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid is CSCC(C)CNC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is AQGNJSDWHVTGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(6-15-2)5-11-8(12)10(3-4-10)9(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 63959927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).