(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid

C12H23N3O4 — CID 114101316

IUPAC(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid
SMILESCC(C)C(C)(C)CNC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-7(2)12(3,4)6-14-11(19)15-8(10(17)18)5-9(13)16/h7-8H,5-6H2,1-4H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeyYBHFQLGMIQGLIF-QMMMGPOBSA-N
MW273.33 g/mol
LogP0.30
Rot. Bonds7

About (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid (PubChem CID 114101316) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid
PubChem CID114101316
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid
SMILESCC(C)C(C)(C)CNC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-7(2)12(3,4)6-14-11(19)15-8(10(17)18)5-9(13)16/h7-8H,5-6H2,1-4H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeyYBHFQLGMIQGLIF-QMMMGPOBSA-N
XLogP0.30
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[(2-methoxy-2-methylpropyl)carbamoylamino]-4-oxobutanoic acid
CID 113450673
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2S)-4-amino-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]-4-oxobutanoic acid
CID 63859891
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
(2R)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]butanedioic acid
CID 114167574
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2S)-4-amino-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 63714734
4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 61197619
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid
CID 114101334
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
CID 63957476
(2S)-5-amino-2-(2,2-dimethylpropylcarbamoylamino)-5-oxopentanoic acid
CID 61209238

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid (CID 114101316) is (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid is CC(C)C(C)(C)CNC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid?
The InChIKey is YBHFQLGMIQGLIF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-7(2)12(3,4)6-14-11(19)15-8(10(17)18)5-9(13)16/h7-8H,5-6H2,1-4H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114101316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).