(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid

C12H22N4O4 — CID 107828718

IUPAC(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid
SMILESCC1CCCC(C)N1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O4/c1-7-4-3-5-8(2)16(7)15-12(20)14-9(11(18)19)6-10(13)17/h7-9H,3-6H2,1-2H3,(H2,13,17)(H,18,19)(H2,14,15,20)/t7?,8?,9-/m1/s1
InChIKeyUNQWWHPDKIVPKE-AMDVSUOASA-N
MW286.33 g/mol
LogP-0.21
Rot. Bonds5

About (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107828718) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107828718
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid
SMILESCC1CCCC(C)N1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O4/c1-7-4-3-5-8(2)16(7)15-12(20)14-9(11(18)19)6-10(13)17/h7-9H,3-6H2,1-2H3,(H2,13,17)(H,18,19)(H2,14,15,20)/t7?,8?,9-/m1/s1
InChIKeyUNQWWHPDKIVPKE-AMDVSUOASA-N
XLogP-0.21
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910531
3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4,4-dimethylpentanoic acid
CID 83018133
(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83020650
(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
(2R)-4-amino-2-[[cyclopentyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826230
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2R)-5-amino-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 104935529
(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
(2R)-4-amino-2-[(3,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
CID 107828111
4-amino-2-(2-cyclopentylethylcarbamoylamino)-4-oxobutanoic acid
CID 61205396
(2R)-4-amino-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 114005800

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid (CID 107828718) is (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid is CC1CCCC(C)N1NC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is UNQWWHPDKIVPKE-AMDVSUOASA-N. The full InChI is InChI=1S/C12H22N4O4/c1-7-4-3-5-8(2)16(7)15-12(20)14-9(11(18)19)6-10(13)17/h7-9H,3-6H2,1-2H3,(H2,13,17)(H,18,19)(H2,14,15,20)/t7?,8?,9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107828718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).