tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate

C14H27NO2 — CID 164674601

IUPACtert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate
SMILESC=C[C@@H](CC(C)C)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-8-12(9-10(2)3)15-11(4)13(16)17-14(5,6)7/h8,10-12,15H,1,9H2,2-7H3/t11-,12-/m0/s1
InChIKeyGJNYIVLOVIQNMK-RYUDHWBXSA-N
MW241.37 g/mol
LogP2.91
Rot. Bonds6

About tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate

tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate (PubChem CID 164674601) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate
PubChem CID164674601
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nametert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate
SMILESC=C[C@@H](CC(C)C)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-8-12(9-10(2)3)15-11(4)13(16)17-14(5,6)7/h8,10-12,15H,1,9H2,2-7H3/t11-,12-/m0/s1
InChIKeyGJNYIVLOVIQNMK-RYUDHWBXSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate (CID 164674601) is tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate is C=C[C@@H](CC(C)C)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate?
The InChIKey is GJNYIVLOVIQNMK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H27NO2/c1-8-12(9-10(2)3)15-11(4)13(16)17-14(5,6)7/h8,10-12,15H,1,9H2,2-7H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate?
tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate has a molecular weight of 241.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate is sourced from PubChem (CID 164674601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).