tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate

C15H27N3O2 — CID 70942811

IUPACtert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate
SMILESCC[C@H](C)C(NCc1nccn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-7-11(2)13(14(19)20-15(3,4)5)17-10-12-16-8-9-18(12)6/h8-9,11,13,17H,7,10H2,1-6H3/t11-,13?/m0/s1
InChIKeyPHCNXPPFNAVKFE-AMGKYWFPSA-N
MW281.40 g/mol
LogP2.27
Rot. Bonds6

About tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate

tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate (PubChem CID 70942811) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate
PubChem CID70942811
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate
SMILESCC[C@H](C)C(NCc1nccn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-7-11(2)13(14(19)20-15(3,4)5)17-10-12-16-8-9-18(12)6/h8-9,11,13,17H,7,10H2,1-6H3/t11-,13?/m0/s1
InChIKeyPHCNXPPFNAVKFE-AMGKYWFPSA-N
XLogP2.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate?
The IUPAC name of tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate (CID 70942811) is tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate?
The canonical SMILES for tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate is CC[C@H](C)C(NCc1nccn1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate?
The InChIKey is PHCNXPPFNAVKFE-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-7-11(2)13(14(19)20-15(3,4)5)17-10-12-16-8-9-18(12)6/h8-9,11,13,17H,7,10H2,1-6H3/t11-,13?/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate?
tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate has a molecular weight of 281.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate is sourced from PubChem (CID 70942811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).