2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid

C12H23N3O5 — CID 115356685

IUPAC2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)NCC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-12(2,3)15-9(16)7-13-11(19)14-8(10(17)18)5-6-20-4/h8H,5-7H2,1-4H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeySFIITVYIRMGQPS-UHFFFAOYSA-N
MW289.33 g/mol
LogP-0.31
Rot. Bonds7

About 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid

2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid (PubChem CID 115356685) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
PubChem CID115356685
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)NCC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-12(2,3)15-9(16)7-13-11(19)14-8(10(17)18)5-6-20-4/h8H,5-7H2,1-4H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeySFIITVYIRMGQPS-UHFFFAOYSA-N
XLogP-0.31
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 55076531
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
CID 62480257
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
CID 115356620
3-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405687
4-methoxy-2-[[3-oxo-3-(propylamino)propyl]carbamoylamino]butanoic acid
CID 62473070
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
(2S)-3-hydroxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405676
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479125
2-[(2-methoxy-2-oxoethyl)carbamoylamino]pentanedioic acid
CID 61181286
3-methoxy-2-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405671

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid (CID 115356685) is 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)NCC(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid?
The InChIKey is SFIITVYIRMGQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-12(2,3)15-9(16)7-13-11(19)14-8(10(17)18)5-6-20-4/h8H,5-7H2,1-4H3,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid?
2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 115356685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).