methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate

C12H21NO4 — CID 87461626

IUPACmethyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(C)C(=O)OCCCC
InChIInChI=1S/C12H21NO4/c1-5-7-9-17-12(15)13(3)10(8-6-2)11(14)16-4/h6,10H,2,5,7-9H2,1,3-4H3/t10-/m0/s1
InChIKeyJOTBOPCKYFJQJO-JTQLQIEISA-N
MW243.30 g/mol
LogP1.97
Rot. Bonds7

About methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate

methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate (PubChem CID 87461626) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate
PubChem CID87461626
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(C)C(=O)OCCCC
InChIInChI=1S/C12H21NO4/c1-5-7-9-17-12(15)13(3)10(8-6-2)11(14)16-4/h6,10H,2,5,7-9H2,1,3-4H3/t10-/m0/s1
InChIKeyJOTBOPCKYFJQJO-JTQLQIEISA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate (CID 87461626) is methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate is C=CC[C@@H](C(=O)OC)N(C)C(=O)OCCCC.
What is the InChIKey of methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate?
The InChIKey is JOTBOPCKYFJQJO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-7-9-17-12(15)13(3)10(8-6-2)11(14)16-4/h6,10H,2,5,7-9H2,1,3-4H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate?
methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate has a molecular weight of 243.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[butoxycarbonyl(methyl)amino]pent-4-enoate is sourced from PubChem (CID 87461626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).