(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid

C11H18F2N2O6 — CID 107829573

IUPAC(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H18F2N2O6/c1-21-9(17)3-2-7(10(18)19)14-11(20)15(4-5-16)6-8(12)13/h7-8,16H,2-6H2,1H3,(H,14,20)(H,18,19)/t7-/m1/s1
InChIKeyJWWAMYOBVXZPTE-SSDOTTSWSA-N
MW312.27 g/mol
LogP-0.34
Rot. Bonds9

About (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107829573) 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]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107829573
Molecular FormulaC11H18F2N2O6
Molecular Weight312.27 g/mol
Exact Mass312.11
IUPAC Name(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H18F2N2O6/c1-21-9(17)3-2-7(10(18)19)14-11(20)15(4-5-16)6-8(12)13/h7-8,16H,2-6H2,1H3,(H,14,20)(H,18,19)/t7-/m1/s1
InChIKeyJWWAMYOBVXZPTE-SSDOTTSWSA-N
XLogP-0.34
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826443
2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 107481824
(2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005859
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 107481778
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841576
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107481610
(2R)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827131
(2S)-4-hydroxy-2-[[2-hydroxyethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 114005835
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 107481650
(2R)-5-methoxy-5-oxo-2-[[prop-2-enyl(propyl)carbamoyl]amino]pentanoic acid
CID 107828628
(2S)-5-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 114005480

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 107829573) is (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[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]-5-methoxy-5-oxopentanoic acid?
The InChIKey is JWWAMYOBVXZPTE-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H18F2N2O6/c1-21-9(17)3-2-7(10(18)19)14-11(20)15(4-5-16)6-8(12)13/h7-8,16H,2-6H2,1H3,(H,14,20)(H,18,19)/t7-/m1/s1.
What are the key properties of (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 312.27 g/mol, XLogP of -0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107829573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).