(2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid

C12H22N2O5 — CID 114283978

IUPAC(2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)CC(C)NC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-7(2)5-9(11(16)17)14-12(18)13-8(3)6-10(15)19-4/h7-9H,5-6H2,1-4H3,(H,16,17)(H2,13,14,18)/t8?,9-/m0/s1
InChIKeyQXTJGOBATSKSIF-GKAPJAKFSA-N
MW274.32 g/mol
LogP0.74
Rot. Bonds7

About (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 114283978) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID114283978
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)CC(C)NC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-7(2)5-9(11(16)17)14-12(18)13-8(3)6-10(15)19-4/h7-9H,5-6H2,1-4H3,(H,16,17)(H2,13,14,18)/t8?,9-/m0/s1
InChIKeyQXTJGOBATSKSIF-GKAPJAKFSA-N
XLogP0.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183537
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183372
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-4-methyl-2-(3-methylbutan-2-ylcarbamoylamino)pentanoic acid
CID 78976126
(2R)-4-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 78976356
(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63305211
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 63305245
(2S)-4-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475849
(2R)-2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 104921710
2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 114418524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid (CID 114283978) is (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid is COC(=O)CC(C)NC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is QXTJGOBATSKSIF-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-7(2)5-9(11(16)17)14-12(18)13-8(3)6-10(15)19-4/h7-9H,5-6H2,1-4H3,(H,16,17)(H2,13,14,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 114283978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).