(2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid

C13H24FNO4 — CID 163633184

IUPAC(2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid
SMILESCN(C(=O)OCC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O
InChIInChI=1S/C13H24FNO4/c1-12(2,3)8-19-11(18)15(6)9(10(16)17)7-13(4,5)14/h9H,7-8H2,1-6H3,(H,16,17)/t9-/m0/s1
InChIKeyHXWHTFOVVRGGGZ-VIFPVBQESA-N
MW277.34 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid

(2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid (PubChem CID 163633184) has the molecular formula C13H24FNO4 and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid
PubChem CID163633184
Molecular FormulaC13H24FNO4
Molecular Weight277.34 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid
SMILESCN(C(=O)OCC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O
InChIInChI=1S/C13H24FNO4/c1-12(2,3)8-19-11(18)15(6)9(10(16)17)7-13(4,5)14/h9H,7-8H2,1-6H3,(H,16,17)/t9-/m0/s1
InChIKeyHXWHTFOVVRGGGZ-VIFPVBQESA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylpropyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91734791
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
2-methylpropyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725907
2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91732870
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 155282521
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732925
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725908
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
CID 147861674
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid (CID 163633184) is (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid is CN(C(=O)OCC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O.
What is the InChIKey of (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid?
The InChIKey is HXWHTFOVVRGGGZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H24FNO4/c1-12(2,3)8-19-11(18)15(6)9(10(16)17)7-13(4,5)14/h9H,7-8H2,1-6H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid?
(2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid has a molecular weight of 277.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid is sourced from PubChem (CID 163633184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).