4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid

C10H18F2N2O4 — CID 114128588

IUPAC4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCCOCC(F)F
InChIInChI=1S/C10H18F2N2O4/c1-7(2-3-9(15)16)14-10(17)13-4-5-18-6-8(11)12/h7-8H,2-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyMKAFFRQHCCSRAP-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.82
Rot. Bonds9

About 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid

4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid (PubChem CID 114128588) has the molecular formula C10H18F2N2O4 and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
PubChem CID114128588
Molecular FormulaC10H18F2N2O4
Molecular Weight268.26 g/mol
Exact Mass268.12
IUPAC Name4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCCOCC(F)F
InChIInChI=1S/C10H18F2N2O4/c1-7(2-3-9(15)16)14-10(17)13-4-5-18-6-8(11)12/h7-8H,2-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyMKAFFRQHCCSRAP-UHFFFAOYSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
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

4-[3-(2,2-difluoroethoxy)propanoylamino]pentanoic acid
CID 103206025
2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128613
1-[2-(2,2-difluoroethoxy)ethyl]-3-propylurea
CID 103082293
3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 114128571
3-(4-methoxybutan-2-ylcarbamoylamino)propanoic acid
CID 64605721
1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
CID 103082291
3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106110715
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411
(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
CID 104877273
4-[2-(4-methoxybutan-2-ylcarbamoylamino)ethyl]-5-methylhexanoic acid
CID 64604896
4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid
CID 76784986
2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid
CID 114469263

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid (CID 114128588) is 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid is CC(CCC(=O)O)NC(=O)NCCOCC(F)F.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The InChIKey is MKAFFRQHCCSRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O4/c1-7(2-3-9(15)16)14-10(17)13-4-5-18-6-8(11)12/h7-8H,2-6H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid?
4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid has a molecular weight of 268.26 g/mol, XLogP of 0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 114128588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).