(2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid

C10H16F2N2O5 — CID 114005859

IUPAC(2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N(C)CC(F)F)C(=O)O
InChIInChI=1S/C10H16F2N2O5/c1-14(5-7(11)12)10(18)13-6(9(16)17)3-4-8(15)19-2/h6-7H,3-5H2,1-2H3,(H,13,18)(H,16,17)/t6-/m0/s1
InChIKeyUGKGCQQLXXZWGL-LURJTMIESA-N
MW282.24 g/mol
LogP0.30
Rot. Bonds7

About (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 114005859) has the molecular formula C10H16F2N2O5 and a molecular weight of 282.24 g/mol. Its IUPAC name is (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID114005859
Molecular FormulaC10H16F2N2O5
Molecular Weight282.24 g/mol
Exact Mass282.10
IUPAC Name(2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N(C)CC(F)F)C(=O)O
InChIInChI=1S/C10H16F2N2O5/c1-14(5-7(11)12)10(18)13-6(9(16)17)3-4-8(15)19-2/h6-7H,3-5H2,1-2H3,(H,13,18)(H,16,17)/t6-/m0/s1
InChIKeyUGKGCQQLXXZWGL-LURJTMIESA-N
XLogP0.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829573
(2S)-5-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 114005480
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827291
(2R)-5-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-5-oxopentanoic acid
CID 107828176
(2R)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827833
(2R)-2-[[butyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005321
(2R)-2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107828313
2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]pentanedioic acid
CID 61192921
2-[[methyl(2-methylpropyl)carbamoyl]amino]pentanedioic acid
CID 61196782
(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55002285
(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828696
(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107828053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 114005859) is (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)N(C)CC(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is UGKGCQQLXXZWGL-LURJTMIESA-N. The full InChI is InChI=1S/C10H16F2N2O5/c1-14(5-7(11)12)10(18)13-6(9(16)17)3-4-8(15)19-2/h6-7H,3-5H2,1-2H3,(H,13,18)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 282.24 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 114005859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).