methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate

C14H27NO2 — CID 154721601

IUPACmethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate
SMILESCC/C=C/[C@H](CC)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C14H27NO2/c1-6-8-9-12(7-2)15-13(10-11(3)4)14(16)17-5/h8-9,11-13,15H,6-7,10H2,1-5H3/b9-8+/t12-,13-/m0/s1
InChIKeyCRSDBCPLNVQDIX-TYDXBBDOSA-N
MW241.37 g/mol
LogP2.91
Rot. Bonds8

About methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate

methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate (PubChem CID 154721601) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate
PubChem CID154721601
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namemethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate
SMILESCC/C=C/[C@H](CC)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C14H27NO2/c1-6-8-9-12(7-2)15-13(10-11(3)4)14(16)17-5/h8-9,11-13,15H,6-7,10H2,1-5H3/b9-8+/t12-,13-/m0/s1
InChIKeyCRSDBCPLNVQDIX-TYDXBBDOSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate (CID 154721601) is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate is CC/C=C/[C@H](CC)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate?
The InChIKey is CRSDBCPLNVQDIX-TYDXBBDOSA-N. The full InChI is InChI=1S/C14H27NO2/c1-6-8-9-12(7-2)15-13(10-11(3)4)14(16)17-5/h8-9,11-13,15H,6-7,10H2,1-5H3/b9-8+/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate has a molecular weight of 241.37 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 154721601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).