methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate

C8H15NO2 — CID 135038507

IUPACmethyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate
SMILESC=C[C@@H](C)[C@H](NC)C(=O)OC
InChIInChI=1S/C8H15NO2/c1-5-6(2)7(9-3)8(10)11-4/h5-7,9H,1H2,2-4H3/t6-,7+/m1/s1
InChIKeySFWZXDTXMLBOQE-RQJHMYQMSA-N
MW157.21 g/mol
LogP0.57
Rot. Bonds4

About methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate

methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate (PubChem CID 135038507) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate
PubChem CID135038507
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate
SMILESC=C[C@@H](C)[C@H](NC)C(=O)OC
InChIInChI=1S/C8H15NO2/c1-5-6(2)7(9-3)8(10)11-4/h5-7,9H,1H2,2-4H3/t6-,7+/m1/s1
InChIKeySFWZXDTXMLBOQE-RQJHMYQMSA-N
XLogP0.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(Trifluoroacetylamino)-3-methyl-4-pentenoic acid methyl ester
CID 101171683
methyl (2R,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905097
methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905867
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate
CID 154721360
Methyl N-methoxycarbonyl-2-amino-4-pentenoate
CID 11074136
Methyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 11459073
Methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 72969851
(2S,3S)-2-(Trifluoroacetylamino)-3-methyl-4-pentenoic acid methyl ester
CID 101171692
methyl (2R)-3-methyl-2-[[(2R)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate
CID 118176160
methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate
CID 118176171
methyl 3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate
CID 129106945
Methyl 3-methyl-2-[(1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl)amino]butanoate
CID 134235184

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate (CID 135038507) is methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate is C=C[C@@H](C)[C@H](NC)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate?
The InChIKey is SFWZXDTXMLBOQE-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5-6(2)7(9-3)8(10)11-4/h5-7,9H,1H2,2-4H3/t6-,7+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate?
methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate has a molecular weight of 157.21 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-(methylamino)pent-4-enoate is sourced from PubChem (CID 135038507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).