2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate

C17H26NO3+ — CID 176858079

IUPAC2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate
SMILESC#CC1CC(C(=O)N(C)C(C(=O)OC([CH2+])(C)C)C(C)C)C1
InChIInChI=1S/C17H26NO3/c1-8-12-9-13(10-12)15(19)18(7)14(11(2)3)16(20)21-17(4,5)6/h1,11-14H,4,9-10H2,2-3,5-7H3/q+1
InChIKeyHZBYUAPKLZMLDY-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.28
Rot. Bonds5

About 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate

2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate (PubChem CID 176858079) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Name2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate
PubChem CID176858079
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Name2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate
SMILESC#CC1CC(C(=O)N(C)C(C(=O)OC([CH2+])(C)C)C(C)C)C1
InChIInChI=1S/C17H26NO3/c1-8-12-9-13(10-12)15(19)18(7)14(11(2)3)16(20)21-17(4,5)6/h1,11-14H,4,9-10H2,2-3,5-7H3/q+1
InChIKeyHZBYUAPKLZMLDY-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate?
The IUPAC name of 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate (CID 176858079) is 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate.
What is the SMILES notation for 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate?
The canonical SMILES for 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate is C#CC1CC(C(=O)N(C)C(C(=O)OC([CH2+])(C)C)C(C)C)C1.
What is the InChIKey of 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate?
The InChIKey is HZBYUAPKLZMLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO3/c1-8-12-9-13(10-12)15(19)18(7)14(11(2)3)16(20)21-17(4,5)6/h1,11-14H,4,9-10H2,2-3,5-7H3/q+1.
What are the key properties of 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate?
2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate has a molecular weight of 292.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate is sourced from PubChem (CID 176858079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).