2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid

C12H24N2O5 — CID 114276234

IUPAC2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid
SMILESCCC(NC(=O)N(CCOCCO)C(C)C)C(=O)O
InChIInChI=1S/C12H24N2O5/c1-4-10(11(16)17)13-12(18)14(9(2)3)5-7-19-8-6-15/h9-10,15H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyRWWSKJFMHOZDOX-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.28
Rot. Bonds9

About 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid

2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid (PubChem CID 114276234) has the molecular formula C12H24N2O5 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid
PubChem CID114276234
Molecular FormulaC12H24N2O5
Molecular Weight276.33 g/mol
Exact Mass276.17
IUPAC Name2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid
SMILESCCC(NC(=O)N(CCOCCO)C(C)C)C(=O)O
InChIInChI=1S/C12H24N2O5/c1-4-10(11(16)17)13-12(18)14(9(2)3)5-7-19-8-6-15/h9-10,15H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyRWWSKJFMHOZDOX-UHFFFAOYSA-N
XLogP0.28
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.28
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

3-hydroxy-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 82951243
(2R)-3-hydroxy-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 80756986
2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81084788
(2S)-4-amino-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 82951704
3-(2,6-dimethylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea
CID 126809619
2-[[butan-2-yl(2-methoxyethyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81086150
(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid
CID 54998790
(2S)-4-hydroxy-2-[[2-methoxyethyl(1-methoxypropan-2-yl)carbamoyl]amino]butanoic acid
CID 107827085
(2S)-4-amino-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 63719398
(2R)-2-[[propan-2-yl(propyl)carbamoyl]amino]propanoic acid
CID 78972056
(2R)-2-[[1-(dimethylamino)propan-2-yl-ethylcarbamoyl]amino]butanoic acid
CID 103190217
(2R)-3-hydroxy-2-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 80757791

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid (CID 114276234) is 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid is CCC(NC(=O)N(CCOCCO)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid?
The InChIKey is RWWSKJFMHOZDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5/c1-4-10(11(16)17)13-12(18)14(9(2)3)5-7-19-8-6-15/h9-10,15H,4-8H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid?
2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid has a molecular weight of 276.33 g/mol, XLogP of 0.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyethoxy)ethyl-propan-2-ylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 114276234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).