(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C12H22FNO4 — CID 118704858

IUPAC(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O
InChIInChI=1S/C12H22FNO4/c1-11(2,3)18-10(17)14(6)8(9(15)16)7-12(4,5)13/h8H,7H2,1-6H3,(H,15,16)/t8-/m0/s1
InChIKeyYDLHWKNKFAPLAJ-QMMMGPOBSA-N
MW263.31 g/mol
LogP2.44
Rot. Bonds4

About (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 118704858) has the molecular formula C12H22FNO4 and a molecular weight of 263.31 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID118704858
Molecular FormulaC12H22FNO4
Molecular Weight263.31 g/mol
Exact Mass263.15
IUPAC Name(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O
InChIInChI=1S/C12H22FNO4/c1-11(2,3)18-10(17)14(6)8(9(15)16)7-12(4,5)13/h8H,7H2,1-6H3,(H,15,16)/t8-/m0/s1
InChIKeyYDLHWKNKFAPLAJ-QMMMGPOBSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Boc-N-methyl-L-valine
CID 7010608
(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylpentanoic acid
CID 7010555
N-alpha-t-Butyloxycarbonyl-N-alpha-methyl-L-isoleucine
CID 7017970
(2S)-2-(((1,1-Dimethylethoxy)carbonyl)methylamino)butanoic acid
CID 15689337
2-(((Tert-butoxy)carbonyl)(methyl)amino)-3-methylpentanoic acid
CID 3348571
1-{[(Tert-butoxy)carbonyl](methyl)amino}cyclobutane-1-carboxylic acid
CID 58255086
(2R)-2-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 58615437
(2S,4S)-1-[(tert-butoxy)carbonyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid
CID 67017718
2-(((Tert-butoxy)carbonyl)(methyl)amino)-4,4,4-trifluorobutanoic acid
CID 122703542
1-{[(Tert-butoxy)carbonyl](methyl)amino}-3,3-difluorocyclobutane-1-carboxylic acid
CID 135393192
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
CID 15227562
(S)-2-((Tert-butoxycarbonyl)amino)-4-fluoro-4-methylpentanoic acid
CID 12167158

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 118704858) is (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is YDLHWKNKFAPLAJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H22FNO4/c1-11(2,3)18-10(17)14(6)8(9(15)16)7-12(4,5)13/h8H,7H2,1-6H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 263.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 118704858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).