3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid

C11H22N2O4 — CID 106450974

IUPAC3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
SMILESCCCOCCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-4-6-17-7-5-12-11(16)13-9(8(2)3)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyKXCWGIJFHJFDGH-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.82
Rot. Bonds8

About 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid

3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid (PubChem CID 106450974) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
PubChem CID106450974
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
SMILESCCCOCCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-4-6-17-7-5-12-11(16)13-9(8(2)3)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyKXCWGIJFHJFDGH-UHFFFAOYSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
CID 103178187
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63834246
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833005
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
(2R)-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
CID 79009824
2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 16789059
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid (CID 106450974) is 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid is CCCOCCNC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid?
The InChIKey is KXCWGIJFHJFDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-4-6-17-7-5-12-11(16)13-9(8(2)3)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid?
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106450974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).