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

C15H27N3O2 — CID 58012743

IUPACtert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate
SMILESCCC(C)[C@H](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-YUZLPWPTSA-N
MW281.40 g/mol
LogP2.27
Rot. Bonds6

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

tert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate (PubChem CID 58012743) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate
PubChem CID58012743
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate
SMILESCCC(C)[C@H](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-YUZLPWPTSA-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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Related Compounds

(S)-2-[3-(3-Imidazol-1-yl-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12005776
2-[(Imidazole-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 44306172
methyl (2R)-2-(imidazole-1-carbonylamino)pentanoate
CID 44306136
methyl (2R)-2-(imidazole-1-carbonylamino)-3-methylbutanoate
CID 44306165
methyl (2S)-2-(imidazole-1-carbonylamino)-4-methylpentanoate
CID 44306182
methyl (2S)-2-(imidazole-1-carbonylamino)-3-methylpentanoate
CID 44306184
2-[(Imidazole-1-carbonyl)-amino]-3-methyl-butyric acid methyl ester
CID 44306517
methyl (2R)-2-(1H-imidazol-1-yl)-4-methylpentanoate
CID 122164028
1-Ethyl-3-methyl-1H-imidazol-3-ium L-prolinate
CID 25053223
ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate
CID 25194224
1-Butyl-3-methylimidazolium l-prolinate
CID 129846581
1-Butyl-2,3-dimethylimidazolium (s)-2-pyrrolidinecarboxylic acid salt
CID 132471902

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate (CID 58012743) is tert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate is CCC(C)[C@H](NCc1nccn1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate?
The InChIKey is PHCNXPPFNAVKFE-YUZLPWPTSA-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 (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate?
tert-butyl (2S)-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 (2S)-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]pentanoate is sourced from PubChem (CID 58012743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).