tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate

C15H31N3O3 — CID 142280954

IUPACtert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate
SMILESCCCC[C@](N)(C(=O)NCCN(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-7-8-9-15(16,13(20)21-14(2,3)4)12(19)17-10-11-18(5)6/h7-11,16H2,1-6H3,(H,17,19)/t15-/m0/s1
InChIKeyVOIDQHCPUUSLFY-HNNXBMFYSA-N
MW301.43 g/mol
LogP0.89
Rot. Bonds8

About tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate

tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate (PubChem CID 142280954) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate
PubChem CID142280954
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Nametert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate
SMILESCCCC[C@](N)(C(=O)NCCN(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-7-8-9-15(16,13(20)21-14(2,3)4)12(19)17-10-11-18(5)6/h7-11,16H2,1-6H3,(H,17,19)/t15-/m0/s1
InChIKeyVOIDQHCPUUSLFY-HNNXBMFYSA-N
XLogP0.89
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate (CID 142280954) is tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate is CCCC[C@](N)(C(=O)NCCN(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate?
The InChIKey is VOIDQHCPUUSLFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-7-8-9-15(16,13(20)21-14(2,3)4)12(19)17-10-11-18(5)6/h7-11,16H2,1-6H3,(H,17,19)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate?
tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate has a molecular weight of 301.43 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-[2-(dimethylamino)ethylcarbamoyl]hexanoate is sourced from PubChem (CID 142280954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).