2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid

C11H20F2N2O5 — CID 107481824

IUPAC2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H20F2N2O5/c1-20-6-2-3-8(10(17)18)14-11(19)15(4-5-16)7-9(12)13/h8-9,16H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyUOTFOYUPXVMNGL-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.14
Rot. Bonds10

About 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid

2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid (PubChem CID 107481824) has the molecular formula C11H20F2N2O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid
PubChem CID107481824
Molecular FormulaC11H20F2N2O5
Molecular Weight298.29 g/mol
Exact Mass298.13
IUPAC Name2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H20F2N2O5/c1-20-6-2-3-8(10(17)18)14-11(19)15(4-5-16)7-9(12)13/h8-9,16H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyUOTFOYUPXVMNGL-UHFFFAOYSA-N
XLogP0.14
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
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

(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829573
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841576
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 107481778
(2S)-4-hydroxy-2-[[2-hydroxyethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 114005835
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81084788
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107481610
2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 107481947
2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085055
4-hydroxy-2-[[2-methoxyethyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 54985894
2-[bis(2-methoxyethyl)carbamoylamino]hexanoic acid
CID 61418314
(2R)-2-[[2-hydroxyethyl(2-methoxyethyl)carbamoyl]amino]butanedioic acid
CID 113467934

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid (CID 107481824) is 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid is COCCCC(NC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid?
The InChIKey is UOTFOYUPXVMNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O5/c1-20-6-2-3-8(10(17)18)14-11(19)15(4-5-16)7-9(12)13/h8-9,16H,2-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid?
2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid has a molecular weight of 298.29 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 2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid is sourced from PubChem (CID 107481824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).