(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid

C11H21N3O4 — CID 107827459

IUPAC(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid
SMILESCCCCC(C)NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-4-5-7(2)13-11(18)14-8(10(16)17)6-9(12)15/h7-8H,3-6H2,1-2H3,(H2,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m1/s1
InChIKeyFFNPXXWUMTUXDJ-BRFYHDHCSA-N
MW259.31 g/mol
LogP0.19
Rot. Bonds8

About (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid

(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 107827459) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid
PubChem CID107827459
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid
SMILESCCCCC(C)NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-4-5-7(2)13-11(18)14-8(10(16)17)6-9(12)15/h7-8H,3-6H2,1-2H3,(H2,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m1/s1
InChIKeyFFNPXXWUMTUXDJ-BRFYHDHCSA-N
XLogP0.19
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 107829038
(2R)-4-amino-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107826942
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
(2R)-4-amino-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107827361
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
CID 107145488
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 106346582
(2S)-5-amino-2-(6-methylheptan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61471308
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid (CID 107827459) is (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid is CCCCC(C)NC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is FFNPXXWUMTUXDJ-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-3-4-5-7(2)13-11(18)14-8(10(16)17)6-9(12)15/h7-8H,3-6H2,1-2H3,(H2,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m1/s1.
What are the key properties of (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid?
(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 107827459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).