1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate

C11H21NO3 — CID 54205503

IUPAC1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate
SMILESCCCCC(C=O)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C11H21NO3/c1-4-5-6-9(7-13)15-11(14)10(12)8(2)3/h7-10H,4-6,12H2,1-3H3/t9?,10-/m0/s1
InChIKeyGSUFWDIMGXVGKL-AXDSSHIGSA-N
MW215.29 g/mol
LogP1.27
Rot. Bonds7

About 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate

1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate (PubChem CID 54205503) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate
PubChem CID54205503
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate
SMILESCCCCC(C=O)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C11H21NO3/c1-4-5-6-9(7-13)15-11(14)10(12)8(2)3/h7-10H,4-6,12H2,1-3H3/t9?,10-/m0/s1
InChIKeyGSUFWDIMGXVGKL-AXDSSHIGSA-N
XLogP1.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424
1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
1-oxopentadecan-2-yl octadecanoate
CID 173390746
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
dodecyl 2-amino-3-methylbutanoate
CID 6453804
ethyl 2-methylhexanoate
CID 12714009
[(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate
CID 160517729
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
(1-formyloxy-2-methylpropyl) 2-amino-3-methylbutanoate
CID 121405709
1-hydroxyethyl 2-ethylhexanoate
CID 22112693

Frequently Asked Questions

What is the IUPAC name of 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate (CID 54205503) is 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate is CCCCC(C=O)OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate?
The InChIKey is GSUFWDIMGXVGKL-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-5-6-9(7-13)15-11(14)10(12)8(2)3/h7-10H,4-6,12H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate?
1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate has a molecular weight of 215.29 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 54205503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).