2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid

C12H24N2O3 — CID 65223478

IUPAC2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)9(10(15)16)6-13-11(17)14-7-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)(H2,13,14,17)
InChIKeyOKBBLRLEUHBNNM-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.69
Rot. Bonds5

About 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid

2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid (PubChem CID 65223478) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
PubChem CID65223478
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)9(10(15)16)6-13-11(17)14-7-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)(H2,13,14,17)
InChIKeyOKBBLRLEUHBNNM-UHFFFAOYSA-N
XLogP1.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 114111567
2-[[(3-methoxy-2-methylpropyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65221880
(2R)-2-(2,2-dimethylpropylcarbamoylamino)propanoic acid
CID 78971835
1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea
CID 112840322
2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
CID 65219944
3-(2,2-dimethylpropylcarbamoylamino)-2-phenylpropanoic acid
CID 62878856
2-[[2-(dimethylsulfamoyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 106341239
3-methyl-2-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]butanoic acid
CID 65226844
3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid
CID 114131789
2-[[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 83113826
2-[[(4-bromophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65218363

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid (CID 65223478) is 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)NCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid?
The InChIKey is OKBBLRLEUHBNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)9(10(15)16)6-13-11(17)14-7-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid?
2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65223478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).