(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid

C11H20F2N2O4 — CID 107481610

IUPAC(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H20F2N2O4/c1-7(2)5-8(10(17)18)14-11(19)15(3-4-16)6-9(12)13/h7-9,16H,3-6H2,1-2H3,(H,14,19)(H,17,18)/t8-/m0/s1
InChIKeyKJVFOJNGNHXFCZ-QMMMGPOBSA-N
MW282.29 g/mol
LogP0.75
Rot. Bonds8

About (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 107481610) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID107481610
Molecular FormulaC11H20F2N2O4
Molecular Weight282.29 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C11H20F2N2O4/c1-7(2)5-8(10(17)18)14-11(19)15(3-4-16)6-9(12)13/h7-9,16H,3-6H2,1-2H3,(H,14,19)(H,17,18)/t8-/m0/s1
InChIKeyKJVFOJNGNHXFCZ-QMMMGPOBSA-N
XLogP0.75
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 107481778
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976504
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829573
(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841576
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 107481650
2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 107481824
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291
2-[[ethyl(2-ethylbutyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61437733
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976412
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233954
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid (CID 107481610) is (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid is CC(C)C[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]-4-methylpentanoic acid?
The InChIKey is KJVFOJNGNHXFCZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20F2N2O4/c1-7(2)5-8(10(17)18)14-11(19)15(3-4-16)6-9(12)13/h7-9,16H,3-6H2,1-2H3,(H,14,19)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 282.29 g/mol, XLogP of 0.75, 8 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]-4-methylpentanoic acid is sourced from PubChem (CID 107481610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).