3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid

C12H23N3O4 — CID 65266386

IUPAC3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(=O)NCCNC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-8(16)13-6-7-14-10(19)15-12(4,5)11(2,3)9(17)18/h6-7H2,1-5H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyDGBACNHPHAOWEF-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.31
Rot. Bonds6

About 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid

3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65266386) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65266386
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(=O)NCCNC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-8(16)13-6-7-14-10(19)15-12(4,5)11(2,3)9(17)18/h6-7H2,1-5H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyDGBACNHPHAOWEF-UHFFFAOYSA-N
XLogP0.31
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
3-[2-(diethylamino)ethylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265934
2,2,3-trimethyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 65266119
3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265907
3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266295
2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004455
3-[(4-ethoxy-4-oxobutyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265130
2,2,3-trimethyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106420330
2,2,3-trimethyl-3-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 65266580
2,2,3-trimethyl-3-(propan-2-ylcarbamoylamino)butanoic acid
CID 65266300
N-[2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]ethyl]acetamide
CID 103993631
2,2,3-trimethyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 65265568

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid (CID 65266386) is 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid is CC(=O)NCCNC(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is DGBACNHPHAOWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(16)13-6-7-14-10(19)15-12(4,5)11(2,3)9(17)18/h6-7H2,1-5H3,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).