(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid

C13H20N2O3S — CID 113353255

IUPAC(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ccsc1CNC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20N2O3S/c1-8-5-6-19-9(8)7-14-12(18)15-10(11(16)17)13(2,3)4/h5-6,10H,7H2,1-4H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyUKBPSVMATFKFKL-JTQLQIEISA-N
MW284.38 g/mol
LogP2.36
Rot. Bonds4

About (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid

(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 113353255) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID113353255
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ccsc1CNC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20N2O3S/c1-8-5-6-19-9(8)7-14-12(18)15-10(11(16)17)13(2,3)4/h5-6,10H,7H2,1-4H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyUKBPSVMATFKFKL-JTQLQIEISA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid with MolForge

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Related Compounds

(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 107828406
1-(5-methylhexan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 78880733
(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107831006
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 111454882
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 112725782
2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid
CID 115186004
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
1-[(3-methylthiophen-2-yl)methyl]-3-(2-phenylethyl)urea
CID 33421608
2-amino-2-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide;hydrochloride
CID 119280432
ethyl 2-[(3-methylthiophen-2-yl)methylcarbamoylamino]acetate
CID 112730433
3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421303
2-amino-N-[(3-methylthiophen-2-yl)methyl]-2-phenylpropanamide;hydrochloride
CID 120588017

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid (CID 113353255) is (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid is Cc1ccsc1CNC(=O)N[C@@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is UKBPSVMATFKFKL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8-5-6-19-9(8)7-14-12(18)15-10(11(16)17)13(2,3)4/h5-6,10H,7H2,1-4H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 113353255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).