methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate

C14H29N3O3 — CID 79668203

IUPACmethyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate
SMILESCCN(CC(=O)NCCCC(=O)OC)CC(C)(C)CN
InChIInChI=1S/C14H29N3O3/c1-5-17(11-14(2,3)10-15)9-12(18)16-8-6-7-13(19)20-4/h5-11,15H2,1-4H3,(H,16,18)
InChIKeyGDBZLDJQSSQURB-UHFFFAOYSA-N
MW287.40 g/mol
LogP0.36
Rot. Bonds10

About methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate

methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate (PubChem CID 79668203) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate
PubChem CID79668203
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Namemethyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate
SMILESCCN(CC(=O)NCCCC(=O)OC)CC(C)(C)CN
InChIInChI=1S/C14H29N3O3/c1-5-17(11-14(2,3)10-15)9-12(18)16-8-6-7-13(19)20-4/h5-11,15H2,1-4H3,(H,16,18)
InChIKeyGDBZLDJQSSQURB-UHFFFAOYSA-N
XLogP0.36
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate (CID 79668203) is methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate is CCN(CC(=O)NCCCC(=O)OC)CC(C)(C)CN.
What is the InChIKey of methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate?
The InChIKey is GDBZLDJQSSQURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-5-17(11-14(2,3)10-15)9-12(18)16-8-6-7-13(19)20-4/h5-11,15H2,1-4H3,(H,16,18).
What are the key properties of methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate?
methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate has a molecular weight of 287.40 g/mol, XLogP of 0.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate is sourced from PubChem (CID 79668203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).