methyl (4S)-4-aminopent-2-enoate

C6H11NO2 — CID 91583994

IUPACmethyl (4S)-4-aminopent-2-enoate
SMILESCOC(=O)C=C[C@H](C)N
InChIInChI=1S/C6H11NO2/c1-5(7)3-4-6(8)9-2/h3-5H,7H2,1-2H3/t5-/m0/s1
InChIKeyXUMXBEOXYOHXFJ-YFKPBYRVSA-N
MW129.16 g/mol
LogP0.06
Rot. Bonds2

About methyl (4S)-4-aminopent-2-enoate

methyl (4S)-4-aminopent-2-enoate (PubChem CID 91583994) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is methyl (4S)-4-aminopent-2-enoate.

Molecular Properties

Compound Namemethyl (4S)-4-aminopent-2-enoate
PubChem CID91583994
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namemethyl (4S)-4-aminopent-2-enoate
SMILESCOC(=O)C=C[C@H](C)N
InChIInChI=1S/C6H11NO2/c1-5(7)3-4-6(8)9-2/h3-5H,7H2,1-2H3/t5-/m0/s1
InChIKeyXUMXBEOXYOHXFJ-YFKPBYRVSA-N
XLogP0.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl 4-bromopent-2-enoate
CID 54128087
4-aminopent-2-enamide
CID 90746791
methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
CID 177392649
(E,4S)-4-aminopent-2-enoic acid;hydrochloride
CID 87478864
CID 160615105
CID 160615105
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate
CID 10773554
methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate
CID 71358367
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate
CID 90254355

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-aminopent-2-enoate?
The IUPAC name of methyl (4S)-4-aminopent-2-enoate (CID 91583994) is methyl (4S)-4-aminopent-2-enoate.
What is the SMILES notation for methyl (4S)-4-aminopent-2-enoate?
The canonical SMILES for methyl (4S)-4-aminopent-2-enoate is COC(=O)C=C[C@H](C)N.
What is the InChIKey of methyl (4S)-4-aminopent-2-enoate?
The InChIKey is XUMXBEOXYOHXFJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(7)3-4-6(8)9-2/h3-5H,7H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (4S)-4-aminopent-2-enoate?
methyl (4S)-4-aminopent-2-enoate has a molecular weight of 129.16 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-aminopent-2-enoate is sourced from PubChem (CID 91583994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).