(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid

C12H22N2O5 — CID 63304857

IUPAC(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(C)CCC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(2)5-6-14(3)12(18)13-9(11(16)17)7-10(15)19-4/h8-9H,5-7H2,1-4H3,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyQBYLXTYGTPHETA-VIFPVBQESA-N
MW274.32 g/mol
LogP0.69
Rot. Bonds7

About (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63304857) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID63304857
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(C)CCC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(2)5-6-14(3)12(18)13-9(11(16)17)7-10(15)19-4/h8-9H,5-7H2,1-4H3,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyQBYLXTYGTPHETA-VIFPVBQESA-N
XLogP0.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid
CID 61429121
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853
(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
CID 104868684
(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305294
(2S)-5-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 114005480
4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61193149
(2R)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827833
(2R)-2-[[butyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005321
(2R)-4-amino-2-[[methyl(2-methylpropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826094
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305117
(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55002285

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid (CID 63304857) is (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)N(C)CCC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is QBYLXTYGTPHETA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(2)5-6-14(3)12(18)13-9(11(16)17)7-10(15)19-4/h8-9H,5-7H2,1-4H3,(H,13,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63304857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).