(2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate

C13H17N2O2S- — CID 7393317

IUPAC(2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=S)NCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O2S/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m1/s1
InChIKeyOWKKDRRMWHXNJP-LLVKDONJSA-M
MW265.36 g/mol
LogP0.43
Rot. Bonds5

About (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate

(2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate (PubChem CID 7393317) has the molecular formula C13H17N2O2S- and a molecular weight of 265.36 g/mol. Its IUPAC name is (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate
PubChem CID7393317
Molecular FormulaC13H17N2O2S-
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name(2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=S)NCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O2S/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m1/s1
InChIKeyOWKKDRRMWHXNJP-LLVKDONJSA-M
XLogP0.43
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
1-benzyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675515
N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 18228792
N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 40706020
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
2-(benzylcarbamothioylamino)hexanoic acid
CID 44828290
1-benzyl-3-(1-phenylpropyl)thiourea
CID 19675340
(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
CID 7338350
1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 19649491

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate?
The IUPAC name of (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate (CID 7393317) is (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate.
What is the SMILES notation for (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate?
The canonical SMILES for (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate is CC(C)[C@@H](NC(=S)NCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate?
The InChIKey is OWKKDRRMWHXNJP-LLVKDONJSA-M. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m1/s1.
What are the key properties of (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate?
(2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate has a molecular weight of 265.36 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate is sourced from PubChem (CID 7393317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).