methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate

C8H17NO2 — CID 58391198

IUPACmethyl (2S,4S)-2-methyl-4-(methylamino)pentanoate
SMILESCN[C@@H](C)C[C@H](C)C(=O)OC
InChIInChI=1S/C8H17NO2/c1-6(8(10)11-4)5-7(2)9-3/h6-7,9H,5H2,1-4H3/t6-,7-/m0/s1
InChIKeyVHRASOXNOQJXLL-BQBZGAKWSA-N
MW159.23 g/mol
LogP0.79
Rot. Bonds4

About methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate

methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate (PubChem CID 58391198) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-methyl-4-(methylamino)pentanoate
PubChem CID58391198
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namemethyl (2S,4S)-2-methyl-4-(methylamino)pentanoate
SMILESCN[C@@H](C)C[C@H](C)C(=O)OC
InChIInChI=1S/C8H17NO2/c1-6(8(10)11-4)5-7(2)9-3/h6-7,9H,5H2,1-4H3/t6-,7-/m0/s1
InChIKeyVHRASOXNOQJXLL-BQBZGAKWSA-N
XLogP0.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2,6-dimethylpiperidine-4-carboxylate
CID 23553380
Methyl 4-methyl-2-(methylamino)pentanoate hydrochloride
CID 85609281
rac-methyl (2R,4R)-2-methylpiperidine-4-carboxylate hydrochloride
CID 86811247
Methyl (1s,3s)-3-(methylamino)cyclobutane-1-carboxylate hydrochloride
CID 122164414
Methyl 4-methyl-2-(methylamino)pentanoate
CID 523517
methyl (2S)-4-methyl-2-(methylamino)pentanoate
CID 10921446
1-Methylethyl cis-3-(methylamino)cyclobutanecarboxylate
CID 146294428
cis-Methyl 2-methylpiperidine-4-carboxylate
CID 49837674
Methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
2-Fluoroethyl 4-(methylamino)pentanoate
CID 167086153
Methyl 4-(diethylamino)-2-methylpentanoate
CID 10013062
Methyl 2-(butylamino)-4-methylpentanoate
CID 43230585

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate?
The IUPAC name of methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate (CID 58391198) is methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate.
What is the SMILES notation for methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate?
The canonical SMILES for methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate is CN[C@@H](C)C[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate?
The InChIKey is VHRASOXNOQJXLL-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(8(10)11-4)5-7(2)9-3/h6-7,9H,5H2,1-4H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate?
methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate has a molecular weight of 159.23 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-methyl-4-(methylamino)pentanoate is sourced from PubChem (CID 58391198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).