3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid

C9H17N3O4 — CID 64702407

IUPAC3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCNC(=O)CNC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C9H17N3O4/c1-9(2,4-7(14)15)12-8(16)11-5-6(13)10-3/h4-5H2,1-3H3,(H,10,13)(H,14,15)(H2,11,12,16)
InChIKeyYNAVCAQYWRNEDZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.72
Rot. Bonds5

About 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid

3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid (PubChem CID 64702407) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
PubChem CID64702407
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCNC(=O)CNC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C9H17N3O4/c1-9(2,4-7(14)15)12-8(16)11-5-6(13)10-3/h4-5H2,1-3H3,(H,10,13)(H,14,15)(H2,11,12,16)
InChIKeyYNAVCAQYWRNEDZ-UHFFFAOYSA-N
XLogP-0.72
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
CID 64701436
N-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 144980882
3-methyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 64702187
3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid
CID 64670863
3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 64701489
3-[2-(dimethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 64699841
5,5-dimethyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]hexanoic acid
CID 113496880
3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294878
2-hydroxy-2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 66176562
3-(hex-5-ynylcarbamoylamino)-3-methylbutanoic acid
CID 106216137
(2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 61197432
2-(ethylcarbamoylamino)-N-methylacetamide
CID 115575880

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid (CID 64702407) is 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid is CNC(=O)CNC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
The InChIKey is YNAVCAQYWRNEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-9(2,4-7(14)15)12-8(16)11-5-6(13)10-3/h4-5H2,1-3H3,(H,10,13)(H,14,15)(H2,11,12,16).
What are the key properties of 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 64702407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).