methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate

C15H29NO2 — CID 10467560

IUPACmethyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate
SMILESC=CC[C@H](CCCCC)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C15H29NO2/c1-6-8-9-11-13(10-7-2)16-14(12(3)4)15(17)18-5/h7,12-14,16H,2,6,8-11H2,1,3-5H3/t13-,14+/m1/s1
InChIKeyFIVJDRIYPUEKSI-KGLIPLIRSA-N
MW255.40 g/mol
LogP3.30
Rot. Bonds10

About methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate (PubChem CID 10467560) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate
PubChem CID10467560
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Namemethyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate
SMILESC=CC[C@H](CCCCC)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C15H29NO2/c1-6-8-9-11-13(10-7-2)16-14(12(3)4)15(17)18-5/h7,12-14,16H,2,6,8-11H2,1,3-5H3/t13-,14+/m1/s1
InChIKeyFIVJDRIYPUEKSI-KGLIPLIRSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate (CID 10467560) is methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate is C=CC[C@H](CCCCC)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate?
The InChIKey is FIVJDRIYPUEKSI-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H29NO2/c1-6-8-9-11-13(10-7-2)16-14(12(3)4)15(17)18-5/h7,12-14,16H,2,6,8-11H2,1,3-5H3/t13-,14+/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate has a molecular weight of 255.40 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate is sourced from PubChem (CID 10467560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).