(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid

C11H18F2N2O6 — CID 107841576

IUPAC(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H18F2N2O6/c12-8(13)6-15(4-5-16)11(21)14-7(10(19)20)2-1-3-9(17)18/h7-8,16H,1-6H2,(H,14,21)(H,17,18)(H,19,20)/t7-/m1/s1
InChIKeyWHCUEFRDZWMHEX-SSDOTTSWSA-N
MW312.27 g/mol
LogP-0.04
Rot. Bonds10

About (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid

(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid (PubChem CID 107841576) has the molecular formula C11H18F2N2O6 and a molecular weight of 312.27 g/mol. Its IUPAC name is (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
PubChem CID107841576
Molecular FormulaC11H18F2N2O6
Molecular Weight312.27 g/mol
Exact Mass312.11
IUPAC Name(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H18F2N2O6/c12-8(13)6-15(4-5-16)11(21)14-7(10(19)20)2-1-3-9(17)18/h7-8,16H,1-6H2,(H,14,21)(H,17,18)(H,19,20)/t7-/m1/s1
InChIKeyWHCUEFRDZWMHEX-SSDOTTSWSA-N
XLogP-0.04
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 107481824
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 107481778
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829573
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107481610
2-[[butyl(2-hydroxyethyl)carbamoyl]amino]pentanedioic acid
CID 61447464
(2R)-2-[[cyclopropyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107839207
(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanedioic acid
CID 107481977
6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 107478961
(2R)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841430
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 107481650
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233954

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid?
The IUPAC name of (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid (CID 107841576) is (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid?
The canonical SMILES for (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid?
The InChIKey is WHCUEFRDZWMHEX-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H18F2N2O6/c12-8(13)6-15(4-5-16)11(21)14-7(10(19)20)2-1-3-9(17)18/h7-8,16H,1-6H2,(H,14,21)(H,17,18)(H,19,20)/t7-/m1/s1.
What are the key properties of (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid?
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid has a molecular weight of 312.27 g/mol, XLogP of -0.04, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid is sourced from PubChem (CID 107841576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).