(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid

C11H20F2N2O4 — CID 107481634

IUPAC(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H20F2N2O4/c1-2-3-4-8(10(17)18)14-11(19)15(5-6-16)7-9(12)13/h8-9,16H,2-7H2,1H3,(H,14,19)(H,17,18)/t8-/m0/s1
InChIKeyJLIIERJLOFFTOS-QMMMGPOBSA-N
MW282.29 g/mol
LogP0.90
Rot. Bonds9

About (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid (PubChem CID 107481634) has the molecular formula C11H20F2N2O4 and a molecular weight of 282.29 g/mol. Its IUPAC name is (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
PubChem CID107481634
Molecular FormulaC11H20F2N2O4
Molecular Weight282.29 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H20F2N2O4/c1-2-3-4-8(10(17)18)14-11(19)15(5-6-16)7-9(12)13/h8-9,16H,2-7H2,1H3,(H,14,19)(H,17,18)/t8-/m0/s1
InChIKeyJLIIERJLOFFTOS-QMMMGPOBSA-N
XLogP0.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N(6)-(2-Hydroxyethylcarbamoyl)-L-lysine
CID 124701
(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 58560008
(2S)-6-amino-2-(methylcarbamoylamino)hexanoic acid
CID 20593376
(S)-4,4-difluoro-2-[(morpholine-4-carbonyl)-amino]-heptanoic acid
CID 57535361
(s)-4,4-Difluoro-2-[(perhydro-1,4-oxazepine-4-carbonyl)-amino]-heptanoic acid
CID 57535363
(S)-4,4-Difluoro-2-[(morpholine-4-carbonyl)-amino]-pentanoic acid
CID 57535378
4,4-Difluoro-2-[([1,4]oxazepane-4-carbonyl)-amino)-heptanoic acid
CID 68821240
4,4-Difluoro-2-(morpholine-4-carbonylamino)pentanoic acid
CID 68821926
4,4-Difluoro-2-(morpholine-4-carbonylamino)heptanoic acid
CID 68822399
(2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 101117934
2-[[3-Ethoxypropyl(ethyl)carbamoyl]amino]-4,4-difluoroheptanoic acid
CID 143041301
(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane
CID 157443060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid (CID 107481634) is (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid?
The InChIKey is JLIIERJLOFFTOS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20F2N2O4/c1-2-3-4-8(10(17)18)14-11(19)15(5-6-16)7-9(12)13/h8-9,16H,2-7H2,1H3,(H,14,19)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid?
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid has a molecular weight of 282.29 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 107481634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).