(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid

C11H22N2O3S — CID 104864506

IUPAC(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
SMILESCSC(C)(C)CNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3S/c1-7(2)8(9(14)15)13-10(16)12-6-11(3,4)17-5/h7-8H,6H2,1-5H3,(H,14,15)(H2,12,13,16)/t8-/m1/s1
InChIKeyFLWAPIPGHWXZJH-MRVPVSSYSA-N
MW262.38 g/mol
LogP1.54
Rot. Bonds6

About (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid

(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid (PubChem CID 104864506) has the molecular formula C11H22N2O3S and a molecular weight of 262.38 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
PubChem CID104864506
Molecular FormulaC11H22N2O3S
Molecular Weight262.38 g/mol
Exact Mass262.14
IUPAC Name(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
SMILESCSC(C)(C)CNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3S/c1-7(2)8(9(14)15)13-10(16)12-6-11(3,4)17-5/h7-8H,6H2,1-5H3,(H,14,15)(H2,12,13,16)/t8-/m1/s1
InChIKeyFLWAPIPGHWXZJH-MRVPVSSYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 107567623
(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
CID 104867026
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
CID 64598628
(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 107841097
3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid
CID 108864378
1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 115695158
3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 24703795
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071784
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071787
3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527621

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid (CID 104864506) is (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid is CSC(C)(C)CNC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid?
The InChIKey is FLWAPIPGHWXZJH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-7(2)8(9(14)15)13-10(16)12-6-11(3,4)17-5/h7-8H,6H2,1-5H3,(H,14,15)(H2,12,13,16)/t8-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid?
(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid has a molecular weight of 262.38 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 104864506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).