methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate

C8H15NO2 — CID 45082212

IUPACmethyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate
SMILESC=N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C8H15NO2/c1-5-6(2)7(9-3)8(10)11-4/h6-7H,3,5H2,1-2,4H3/t6-,7-/m0/s1
InChIKeyVRGUAYJYJGRENT-BQBZGAKWSA-N
MW157.21 g/mol
LogP1.27
Rot. Bonds4

About methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate

methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate (PubChem CID 45082212) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate
PubChem CID45082212
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate
SMILESC=N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C8H15NO2/c1-5-6(2)7(9-3)8(10)11-4/h6-7H,3,5H2,1-2,4H3/t6-,7-/m0/s1
InChIKeyVRGUAYJYJGRENT-BQBZGAKWSA-N
XLogP1.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-isocyanato-4-methylpentanoate
CID 7019163
Ethyl 2-Isocyanato-4-Methylvalerate
CID 522132
Methyl 2-isocyanatopentanoate
CID 44306434
(2S,3S)-2-Isocyanato-3-methylvaleric Acid Methyl Ester
CID 7019165
(2s)-2-Isothiocyanato-4-methyl-pentanoic acid methyl ester
CID 7160618
Methyl (2S,3S)-3-methyl-2-{[(1E)-2,2,2-trifluoroethylidene]amino}pentanoate
CID 122203370
methyl (2R)-2-isocyanato-4-methylpentanoate
CID 7016235
Pentanoic acid, 2-isocyanato-4-methyl-, ethyl ester, (2S)-
CID 7568837
5(4H)-Oxazolone, 4-(1-methylethyl)-
CID 10855464
methyl (2S)-3-methyl-2-(methylideneamino)butanoate
CID 15723064
2-Isothiocyanato-3-methylpentanoic acid ethyl ester
CID 311950
L-Isoleucine, N-dimethylaminomethylene-, methyl ester
CID 91718285

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate (CID 45082212) is methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate is C=N[C@H](C(=O)OC)[C@@H](C)CC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate?
The InChIKey is VRGUAYJYJGRENT-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5-6(2)7(9-3)8(10)11-4/h6-7H,3,5H2,1-2,4H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate?
methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate has a molecular weight of 157.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-(methylideneamino)pentanoate is sourced from PubChem (CID 45082212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).