4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid

C12H24N2O5 — CID 114263858

IUPAC4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(CCOCCO)C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C12H24N2O5/c1-3-14(4-6-19-7-5-15)12(18)13-9-10(2)8-11(16)17/h10,15H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyBKPIBJFZSKWKIA-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.14
Rot. Bonds10

About 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid

4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 114263858) has the molecular formula C12H24N2O5 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid
PubChem CID114263858
Molecular FormulaC12H24N2O5
Molecular Weight276.33 g/mol
Exact Mass276.17
IUPAC Name4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(CCOCCO)C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C12H24N2O5/c1-3-14(4-6-19-7-5-15)12(18)13-9-10(2)8-11(16)17/h10,15H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyBKPIBJFZSKWKIA-UHFFFAOYSA-N
XLogP0.14
TPSA99.10 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 ≤ 50.14
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

4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 81069035
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 81069497
5-(diethylcarbamoylamino)-4-methylpentanoic acid
CID 82684112
3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 61208407
3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid
CID 82960063
3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid
CID 81072394
3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 81069762
5-[ethyl(2-hydroxyethyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965425
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]butanoic acid
CID 81068960
4-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069043
3-(3-amino-2-methylpropyl)-1,1-diethylurea
CID 79154789

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid (CID 114263858) is 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid is CCN(CCOCCO)C(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is BKPIBJFZSKWKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5/c1-3-14(4-6-19-7-5-15)12(18)13-9-10(2)8-11(16)17/h10,15H,3-9H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid?
4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 276.33 g/mol, XLogP of 0.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 114263858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).