methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate

C16H29NO4 — CID 163941794

IUPACmethyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)C[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C16H29NO4/c1-7-11(4)15(17-12(5)18)14(19)9-13(8-10(2)3)16(20)21-6/h10-11,13,15H,7-9H2,1-6H3,(H,17,18)/t11-,13+,15-/m0/s1
InChIKeyQMVDTCXFBJITOY-LNSITVRQSA-N
MW299.41 g/mol
LogP2.33
Rot. Bonds9

About methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate

methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate (PubChem CID 163941794) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate.

Molecular Properties

Compound Namemethyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate
PubChem CID163941794
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namemethyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)C[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C16H29NO4/c1-7-11(4)15(17-12(5)18)14(19)9-13(8-10(2)3)16(20)21-6/h10-11,13,15H,7-9H2,1-6H3,(H,17,18)/t11-,13+,15-/m0/s1
InChIKeyQMVDTCXFBJITOY-LNSITVRQSA-N
XLogP2.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate with MolForge

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Related Compounds

(2S,3S)-2-acetamido-3-methylpentanamide
CID 6950966
methyl (2R)-2-(hydroxymethyl)-4-methylpentanoate
CID 88576332
methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate
CID 15017829
N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide
CID 139337569
(2S,3S)-2-acetamido-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpentanamide
CID 71558799
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459
methyl (2S)-2-acetamidobutanoate
CID 11084154
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate
CID 21364483
methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 167609054
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate?
The IUPAC name of methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate (CID 163941794) is methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate.
What is the SMILES notation for methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate?
The canonical SMILES for methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate is CC[C@H](C)[C@H](NC(C)=O)C(=O)C[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate?
The InChIKey is QMVDTCXFBJITOY-LNSITVRQSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-11(4)15(17-12(5)18)14(19)9-13(8-10(2)3)16(20)21-6/h10-11,13,15H,7-9H2,1-6H3,(H,17,18)/t11-,13+,15-/m0/s1.
What are the key properties of methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate?
methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate has a molecular weight of 299.41 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S,6S)-5-acetamido-6-methyl-2-(2-methylpropyl)-4-oxooctanoate is sourced from PubChem (CID 163941794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).