tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate

C14H26N2O3 — CID 164668751

IUPACtert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-10(2)12(17)16-9-7-6-8-11(15)13(18)19-14(3,4)5/h11H,1,6-9,15H2,2-5H3,(H,16,17)/t11-/m0/s1
InChIKeyNVUYJIVXUHZAIP-NSHDSACASA-N
MW270.37 g/mol
LogP1.52
Rot. Bonds7

About tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate

tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 164668751) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID164668751
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-10(2)12(17)16-9-7-6-8-11(15)13(18)19-14(3,4)5/h11H,1,6-9,15H2,2-5H3,(H,16,17)/t11-/m0/s1
InChIKeyNVUYJIVXUHZAIP-NSHDSACASA-N
XLogP1.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate (CID 164668751) is tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCC[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is NVUYJIVXUHZAIP-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)12(17)16-9-7-6-8-11(15)13(18)19-14(3,4)5/h11H,1,6-9,15H2,2-5H3,(H,16,17)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate?
tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 270.37 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 164668751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).