2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid

C12H24N2O5 — CID 103178187

IUPAC2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCOCCCOCCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O5/c1-9(2)10(11(15)16)14-12(17)13-5-8-19-7-4-6-18-3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyDEJZKORQTLDMAO-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.45
Rot. Bonds10

About 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid

2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 103178187) has the molecular formula C12H24N2O5 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID103178187
Molecular FormulaC12H24N2O5
Molecular Weight276.33 g/mol
Exact Mass276.17
IUPAC Name2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCOCCCOCCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O5/c1-9(2)10(11(15)16)14-12(17)13-5-8-19-7-4-6-18-3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyDEJZKORQTLDMAO-UHFFFAOYSA-N
XLogP0.45
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
CID 106450974
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-propan-2-ylurea
CID 176960300
(2R)-2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927895
(2S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylbutanoic acid
CID 63834422
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82043220
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid (CID 103178187) is 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid is COCCCOCCNC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is DEJZKORQTLDMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5/c1-9(2)10(11(15)16)14-12(17)13-5-8-19-7-4-6-18-3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid?
2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 276.33 g/mol, XLogP of 0.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 103178187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).