(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid

C12H24N2O3S — CID 113499263

IUPAC(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCCSCC(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3S/c1-6-18-7-8(2)13-11(17)14-9(10(15)16)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)(H2,13,14,17)/t8?,9-/m0/s1
InChIKeyMFZDRBFFZQNYHD-GKAPJAKFSA-N
MW276.40 g/mol
LogP1.93
Rot. Bonds6

About (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid

(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 113499263) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID113499263
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCCSCC(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3S/c1-6-18-7-8(2)13-11(17)14-9(10(15)16)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)(H2,13,14,17)/t8?,9-/m0/s1
InChIKeyMFZDRBFFZQNYHD-GKAPJAKFSA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
CID 1745308
N-Carbamyl-D-Methionine
CID 448878
(S)-2-(3-Cyclopentyl-ureido)-4-methylsulfanyl-butyric acid
CID 2014915
N-(Aminocarbonyl)methionine
CID 121697
(S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureido)-4-methylpentanoic acid
CID 46227580
(2S)-2-(tert-Butylaminocarbonylamino)-3,3-dimethylbutanoic acid
CID 23659740
(2S)-2-(3-(sec-butyl)ureido)-4-(methylthio)butanoic acid
CID 664010
Gaburedin F
CID 146684680
Carbonyl bis(l-methionine)
CID 86734237
N-[(tert-butylamino)carbonyl]-3-methylvaline
CID 43468023
Carbamyl-felinine
CID 129709672
4-Methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 16781448

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 113499263) is (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid is CCSCC(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is MFZDRBFFZQNYHD-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-6-18-7-8(2)13-11(17)14-9(10(15)16)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)(H2,13,14,17)/t8?,9-/m0/s1.
What are the key properties of (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 113499263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).