tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate

C11H20N5O3+ — CID 174302338

IUPACtert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[n+]1ccn(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)n1
InChIInChI=1S/C11H19N5O3/c1-11(2,3)19-10(18)13-8(9(12)17)7-16-6-5-15(4)14-16/h5-6,8H,7H2,1-4H3,(H2-,12,13,17,18)/p+1/t8-/m0/s1
InChIKeyXTQRKBOWYXSPLJ-QMMMGPOBSA-O
MW270.31 g/mol
LogP-0.91
Rot. Bonds4

About tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 174302338) has the molecular formula C11H20N5O3+ and a molecular weight of 270.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID174302338
Molecular FormulaC11H20N5O3+
Molecular Weight270.31 g/mol
Exact Mass270.16
IUPAC Nametert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[n+]1ccn(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)n1
InChIInChI=1S/C11H19N5O3/c1-11(2,3)19-10(18)13-8(9(12)17)7-16-6-5-15(4)14-16/h5-6,8H,7H2,1-4H3,(H2-,12,13,17,18)/p+1/t8-/m0/s1
InChIKeyXTQRKBOWYXSPLJ-QMMMGPOBSA-O
XLogP-0.91
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate (CID 174302338) is tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate is C[n+]1ccn(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)n1.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is XTQRKBOWYXSPLJ-QMMMGPOBSA-O. The full InChI is InChI=1S/C11H19N5O3/c1-11(2,3)19-10(18)13-8(9(12)17)7-16-6-5-15(4)14-16/h5-6,8H,7H2,1-4H3,(H2-,12,13,17,18)/p+1/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 270.31 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 174302338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).