(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid

C12H22N2O5 — CID 46919243

IUPAC(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C12H22N2O5/c1-6(2)8(10(15)16)13-12(18)14-9(7(3)4)11(17)19-5/h6-9H,1-5H3,(H,15,16)(H2,13,14,18)/t8-,9-/m0/s1
InChIKeyIHVXBUQLPRPJGH-IUCAKERBSA-N
MW274.32 g/mol
LogP0.59
Rot. Bonds6

About (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 46919243) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
PubChem CID46919243
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C12H22N2O5/c1-6(2)8(10(15)16)13-12(18)14-9(7(3)4)11(17)19-5/h6-9H,1-5H3,(H,15,16)(H2,13,14,18)/t8-,9-/m0/s1
InChIKeyIHVXBUQLPRPJGH-IUCAKERBSA-N
XLogP0.59
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid (CID 46919243) is (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid is COC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is IHVXBUQLPRPJGH-IUCAKERBSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-6(2)8(10(15)16)13-12(18)14-9(7(3)4)11(17)19-5/h6-9H,1-5H3,(H,15,16)(H2,13,14,18)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 46919243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).