(2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid

C13H25NO4 — CID 87372781

IUPAC(2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid
SMILESCCCC(CN[C@@H](CC)C(=O)OC)[C@@H](C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-7-10(9(3)12(15)16)8-14-11(6-2)13(17)18-4/h9-11,14H,5-8H2,1-4H3,(H,15,16)/t9-,10?,11+/m1/s1
InChIKeyWCRWTKZFZGIHJJ-FBKFWFMHSA-N
MW259.35 g/mol
LogP1.66
Rot. Bonds9

About (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid

(2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid (PubChem CID 87372781) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid.

Molecular Properties

Compound Name(2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid
PubChem CID87372781
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid
SMILESCCCC(CN[C@@H](CC)C(=O)OC)[C@@H](C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-7-10(9(3)12(15)16)8-14-11(6-2)13(17)18-4/h9-11,14H,5-8H2,1-4H3,(H,15,16)/t9-,10?,11+/m1/s1
InChIKeyWCRWTKZFZGIHJJ-FBKFWFMHSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid with MolForge

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Related Compounds

(2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid
CID 87373336
methyl 2-[2-(2-hydroxyethyl)pentylamino]butanoate
CID 106114890
methyl 2-(2,2,3-trimethylbutylamino)butanoate
CID 107302680
(2S)-3-(aminomethyl)-2-methylhexanoic acid
CID 54232273
3-[(1-methoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 115352380
methyl 2-methyl-3-propylheptanoate
CID 123579979
methyl 2-(2,3-dimethoxypropylamino)butanoate
CID 107302671
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
2-[(1-methoxy-1-oxobutan-2-yl)amino]-3-methylbutanoic acid
CID 115353276
(2S)-2-(2-methylpropylamino)butanoic acid
CID 149001158
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid?
The IUPAC name of (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid (CID 87372781) is (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid.
What is the SMILES notation for (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid?
The canonical SMILES for (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid is CCCC(CN[C@@H](CC)C(=O)OC)[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid?
The InChIKey is WCRWTKZFZGIHJJ-FBKFWFMHSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-7-10(9(3)12(15)16)8-14-11(6-2)13(17)18-4/h9-11,14H,5-8H2,1-4H3,(H,15,16)/t9-,10?,11+/m1/s1.
What are the key properties of (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid?
(2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid is sourced from PubChem (CID 87372781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).