methyl (2S)-2-amino-6-methyl-5-oxoheptanoate

C9H17NO3 — CID 58666346

IUPACmethyl (2S)-2-amino-6-methyl-5-oxoheptanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-6(2)8(11)5-4-7(10)9(12)13-3/h6-7H,4-5,10H2,1-3H3/t7-/m0/s1
InChIKeyPIMUTDJYQZULCR-ZETCQYMHSA-N
MW187.24 g/mol
LogP0.49
Rot. Bonds5

About methyl (2S)-2-amino-6-methyl-5-oxoheptanoate

methyl (2S)-2-amino-6-methyl-5-oxoheptanoate (PubChem CID 58666346) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (2S)-2-amino-6-methyl-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-6-methyl-5-oxoheptanoate
PubChem CID58666346
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (2S)-2-amino-6-methyl-5-oxoheptanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-6(2)8(11)5-4-7(10)9(12)13-3/h6-7H,4-5,10H2,1-3H3/t7-/m0/s1
InChIKeyPIMUTDJYQZULCR-ZETCQYMHSA-N
XLogP0.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
4-amino-2,8-dimethylnonane-3,7-dione
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(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
methyl 2-aminopentanoate
CID 533890
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
methyl (2R)-2-amino-4-propan-2-yloxybutanoate
CID 94979694
methyl (2S)-2-amino-4-propan-2-yloxybutanoate
CID 94979693
methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
CID 142639928
methyl (2S)-2-aminohexanoate
CID 7018840
methyl 2-amino-9-methyl-6-oxodecanoate
CID 20715302
methyl 2-amino-4-[di(propan-2-yl)amino]butanoate
CID 12833060

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-6-methyl-5-oxoheptanoate?
The IUPAC name of methyl (2S)-2-amino-6-methyl-5-oxoheptanoate (CID 58666346) is methyl (2S)-2-amino-6-methyl-5-oxoheptanoate.
What is the SMILES notation for methyl (2S)-2-amino-6-methyl-5-oxoheptanoate?
The canonical SMILES for methyl (2S)-2-amino-6-methyl-5-oxoheptanoate is COC(=O)[C@@H](N)CCC(=O)C(C)C.
What is the InChIKey of methyl (2S)-2-amino-6-methyl-5-oxoheptanoate?
The InChIKey is PIMUTDJYQZULCR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)8(11)5-4-7(10)9(12)13-3/h6-7H,4-5,10H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-6-methyl-5-oxoheptanoate?
methyl (2S)-2-amino-6-methyl-5-oxoheptanoate has a molecular weight of 187.24 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-6-methyl-5-oxoheptanoate is sourced from PubChem (CID 58666346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).